Article
Chemistry, Physical
Jing Yang, Yu Fan, Peng-Fei Liu
Summary: The study investigates the application of single-atom Fe-1 catalyst on four graphene-based substrates in water splitting reaction, showing high catalytic activity and efficiency. The hybridization and overlap of Fe single atom 3d orbitals and O atom 2p orbitals on Fe/GS surface are responsible for the strong chemisorption of H2O molecules. Strong metal-support interactions play a crucial role in the water splitting reaction process.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Anu Baby, Laura Trovato, Cristiana Di Valentin
Summary: The study explores the properties of potential single atom catalysts in graphene, including stability and reactivity towards the hydrogen evolution reaction, by introducing nitrogen atoms and transforming the graphene structure to enhance stability and catalysis.
Review
Chemistry, Multidisciplinary
Junwei Fu, Kang Liu, Hongmei Li, Junhua Hu, Min Liu
Summary: This review summarizes the design considerations of catalysts for CO2 reduction reactions, the preparation and characterization of bimetallic atomic site catalysts, and the role of bimetallic atomic sites in CO2 reduction reactions.
ENVIRONMENTAL CHEMISTRY LETTERS
(2022)
Article
Materials Science, Multidisciplinary
Man Gao, Jingjing Liu, Gonglan Ye, Zhongkun Zhao, Jianbin Liu, Guanchao He, Zhichao Gong, Kang Huang, Hongtao Sun, Huilong Fei
Summary: By uniformly and densely dispersing iron phthalocyanine on puff-like graphene, we have developed a highly active oxygen reduction reaction catalyst, FePc/PG. The crumpled and spheroid morphology of the graphene carrier with a large surface area and multiscale porosity allows for high-density loading of FePc, exposure of active sites, and efficient mass transfer during catalysis.
SCIENCE CHINA-MATERIALS
(2023)
Article
Chemistry, Physical
Renzhuo Wan, Chenying Wang, Rong Chen, Min Liu, Fan Yang
Summary: This study investigates the application of single Fe atom catalyst anchored on defective graphene surfaces in water splitting using density functional theory. The results reveal that the Fe atom anchored on graphene with single vacancy (SV), double vacancy (DV), and Stone-Wales structure (SW) defects exhibits high catalytic activity and stability. The analysis of hydrogen adsorption free energy triangle suggests that anchoring Fe atom on SV and DV structures can enhance the HER catalytic activity of graphene nanosheet, comparable to or even better than noble metals.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Multidisciplinary
Benjamin S. Mitchell, Andrei Chirila, Jonathan A. Kephart, Andrew C. Boggiano, Sebastian M. Krajewski, Dylan Rogers, Werner Kaminsky, Alexandra Velian
Summary: This study provides atomistic insights into the interface between a single-site catalyst and a transition metal chalcogenide support and highlights the importance of redox cooperativity between the catalyst and support for achieving peak catalytic activity. By systematically probing the electronic and structural changes that occur as the identity of the metal varies, the researchers designed a molecular platform to investigate the interactions between the active site and the support. The study found that all 3d transition metal clusters displayed remarkable catalytic activity, with Mn and Co derivatives showing the fastest turnover. The researchers also characterized the clusters using various techniques, such as X-ray diffraction and nuclear magnetic resonance spectroscopy, to understand the structural, electronic, and magnetic properties. The study reveals that the reactivity of key metal-nitrenoid intermediates can be increased by maximizing the redox cooperativity between the edge metal and the support.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Environmental Sciences
Lili Chen, Wenjing Sun, Huangzhao Wei, Xuejing Yang, Chenglin Sun, Li Yu
Summary: Five Fe/zeolite catalysts were prepared and tested in the catalytic wet peroxide oxidation process for the removal of three isomeric cresols. Fe/ZSM-5-3 exhibited the highest catalytic ability, attributed to the amount of framework-Fe and Fe3+Al-Si. The Fe/zeolites showed promising potential for degrading refractory contaminants in wastewater under mild reaction conditions.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2021)
Article
Nanoscience & Nanotechnology
Javier Navarro-Ruiz, Camila Rivera-Carcamo, Bruno Machado, Philippe Serp, Iker Del Rosal, Iann C. Gerber
Summary: The choice of support is crucial for the preparation of metal catalysts, as it influences the anchoring of metal species and can lead to efficient metal/support combinations for catalysis. First-principles studies were conducted on O-functionalized graphene as a model carbon support, a single Pd atom, and a Pd-13 nanocluster to describe their geometric and electronic properties. The oxygenated carbon-based support showed a metallic character with embedded Pd ion and nanocluster, and the hydrogenation process of the adsorbed cluster indicated high thermal stability and unity ratio between adsorbed hydrides and surface metal atoms at room temperature.
ACS APPLIED NANO MATERIALS
(2021)
Article
Chemistry, Physical
Ziwei Zhai, Bofeng Zhang, Li Wang, Xiangwen Zhang, Guozhu Liu
Summary: Propane dehydrogenation (PDH) is an effective method for producing propylene. Downsizing Pt species to single atom catalysts (SACs) has gained attention due to their maximum utilization and excellent catalytic behavior. Anchoring single Pt atoms on graphene with different types of vacancies can tailor the catalytic performance in PDH, with larger vacancies leading to decreased catalytic activity but improved selectivity to propylene. This research demonstrates the possibility of purposeful SAC design in PDH by utilizing vacancies in carbon materials to disturb the geometric structure.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Guangqi Zhu, Yanling Qi, Fan Liu, Shenqian Ma, Guolei Xiang, Fengmin Jin, Zigeng Liu, Wei Wang
Summary: The ordinary intrinsic activity and disordered distribution of metal sites in zero/one-dimensional single-atom catalysts lead to inferior catalytic efficiency and short-term endurance in the oxygen reduction reaction, restricting their large-scale application in hydrogen-oxygen fuel cells and metal-air batteries. By conjugating 1D Fe SACs with 2D graphene film to form a composite structure with well-ordered atomic-Fe coordination, the Fe SAC@G product exhibits outstanding ORR electrocatalytic efficiency and stability. DFT-D computational results suggest that the intrinsic ORR activity of Fe SAC@G originates from the newly-formed FeN4-O-FeN4 bridge structure with moderate adsorption ability towards ORR intermediates.
Article
Chemistry, Multidisciplinary
Tzia Ming Onn, Sallye R. Gathmann, Silu Guo, Surya Pratap S. Solanki, Amber Walton, Benjamin J. Page, Geoffrey Rojas, Matthew Neurock, Lars C. Grabow, K. Andre Mkhoyan, Omar A. Abdelrahman, C. Daniel Frisbie, Paul J. Dauenhauer
Summary: This work demonstrates the precise control of electron density in metal atoms by depositing platinum nanoclusters on a graphene sheet, leading to electron or hole accumulation in the active sites. The study shows significant changes in binding energy of carbon monoxide to a Pt(111) surface at specific charge condensation levels and the potential for programmable surface conditions using impedance spectroscopy.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Environmental Sciences
Wenchao Ji, Yuanyuan Meng, Xingjun Fan, Xiuhua Xiao, Feiyue Li
Summary: In this study, density functional theory calculations were used to investigate the interfacial behavior of Pt single-atom catalysts (SACs) and the mechanism of Hg0 oxidation by O2. The results showed that Pt/3N-GN exhibited higher catalytic activity and enhanced the activity through charge transfer and orbital hybridization.
Article
Chemistry, Physical
Jhih-Wei Chen, Shang-Hsien Hsieh, Sheng-Shong Wong, Ya-Chi Chiu, Hung-Wei Shiu, Chia-Hsin Wang, Yaw-Wen Yang, Yao-Jane Hsu, Domenica Convertino, Camilla Coletti, Stefan Heun, Chia-Hao Chen, Chung-Lin Wu
Summary: In this study, the role of single-site Ti catalysts on graphene for hydrogen spillover and storage was investigated using synchrotron-radiation-based methods. It was found that with increasing Ti deposition and exposure to hydrogen gas, Ti atoms agglomerate to form nanocluster catalysts and covalent hydrogen bonding is formed on graphene. This provides a strategy for the rational design of carbon-supported single-site catalysts.
ACS ENERGY LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Jennifer D. Lee, Zhen Qi, Alexandre C. Foucher, Hio Tong Ngan, Kevin Dennis, Jun Cui, Ilia I. Sadykov, Ethan J. Crumlin, Philippe Sautet, Eric A. Stach, Cynthia M. Friend, Robert J. Madix, Juergen Biener
Summary: The dissociation of H-2 is a crucial step in many industrial chemical reactions. This study introduces a hierarchical nanoporous Cu catalyst doped with small amounts of Ti, which significantly enhances the rate of H-2-D-2 exchange compared to undoped Cu catalysts. Experimental results show that the Ti-doped catalyst exhibits a 5-7 times higher exchange rate than the undoped Cu material under optimized pretreatment and reaction temperatures. This enhancement is primarily attributed to the shift in the rate-determining step from dissociative adsorption on Cu to H/D atom recombination on Ti-doped Cu.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Multidisciplinary
Bosai Lyu, Jiajun Chen, Shuo Lou, Can Li, Lu Qiu, Wengen Ouyang, Jingxu Xie, Izaac Mitchell, Tongyao Wu, Aolin Deng, Cheng Hu, Xianliang Zhou, Peiyue Shen, Saiqun Ma, Zhenghan Wu, Kenji Watanabe, Takashi Taniguchi, Xiaoqun Wang, Qi Liang, Jinfeng Jia, Michael Urbakh, Oded Hod, Feng Ding, Shiyong Wang, Zhiwen Shi
Summary: Graphene nanoribbons (GNRs) are promising materials for future nanoelectronic applications, but growing long GNRs on insulating substrates remains a challenge. This study reports the successful epitaxial growth of micrometer-long GNRs on an insulating substrate using nanoparticle-catalyzed chemical vapor deposition.
ADVANCED MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Xue-Qian Huang, Xun-Lei Ding, Jian Wang, Ya-Ya Wang, Joseph Israel Gurti, Yan Chen, Meng-Meng Wang, Wei Li, Xin Wang
Summary: This study systematically investigated the reaction mechanisms of N-2 activation on Mo2M and Mo3-xCax clusters by density functional theory calculations, and found that clusters with alkali or alkaline earth metal atoms have higher reactivity towards N-2. Particularly, MoCa2 cluster can spontaneously dissociate N-2 in gas-phase reactions.
STRUCTURAL CHEMISTRY
(2023)
Article
Engineering, Environmental
Shihai Cao, Hao Liu, Zhenhe Jia, Meng Guo, Wentong Gao, Zhaohan Ding, Weijie Yang, Liang Chen, Wenjing Wang
Summary: Amine-functionalized carbon nitride prepared by carboxylation and acylation reactions shows enhanced CO2 photoreduction efficiency due to increased CO2 adsorption capacity and reduced charge transfer resistance.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Chemistry, Multidisciplinary
Chang Liu, Zixun Yu, Fangxin She, Jiaxiang Chen, Fangzhou Liu, Jiangtao Qu, Julie M. Cairney, Chongchong Wu, Kailong Liu, Weijie Yang, Huiling Zheng, Yuan Chen, Hao Li, Li Wei
Summary: By constructing heterogeneous molecular catalysts using cobalt porphyrins and carbon nanotubes, the catalytic properties and activity were successfully modulated, resulting in sustainable production of hydrogen peroxide with high selectivity and activity.
ENERGY & ENVIRONMENTAL SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Lulu Wen, Kang Sun, Xiaoshuo Liu, Weijie Yang, Luyan Li, Hai-Long Jiang
Summary: In this study, PdCu nanoparticles were encapsulated into a sulfonate functionalized metal-organic framework, UiO-66-SO3H, and their microenvironment was further modified by coating a hydrophobic polydimethylsiloxane (PDMS) layer. The resulting PdCu@UiO-S@PDMS catalyst exhibited high activity towards electrochemical nitrogen reduction reaction (NRR), surpassing other counterparts. Experimental and theoretical results revealed that the protonated and hydrophobic microenvironment provided protons for NRR and suppressed the competitive hydrogen evolution reaction, while the electron-rich PdCu sites favored the formation of the N2H* intermediate and reduced the energy barrier of NRR, contributing to its excellent performance.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Physical
Linlin Sun, Xiaoshuo Liu, Yibing Feng, Xunlei Ding, Jigang Wang, Nan Jiang, Shanjiang Wang
Summary: A special two-layer coordination configuration anchored single-atom La (SALa) catalyst was synthesized to achieve effective electron separation and efficient active sites for O2 activation. The SALa microenvironment was obtained through a novel reduction method, which prevented the formation of rare earth oxides and achieved a higher SALa loading (10.34 wt%) compared to previous studies. Photodegradation tests showed that SALa/CN could completely remove antibiotics within 30 min, and its first-order kinetic constant was 9.81 times higher than that of 3DA-CN. SALa acted as a bridge for electron transfer, and & BULL;O2-, 1O2, and h+ were the main active species responsible for degrading tetracycline into pollution-free small molecules. This study provides an efficient strategy for rare earth single-atom catalysts with potential practical applications.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2023)
Article
Engineering, Environmental
Xiaoshuo Liu, Rui Wang, Yuqing Wang, Xunlei Ding, Ao Shen, Yufeng Duan, Shilin Zhao
Summary: The elimination of hydrogen chloride (HCl) is crucial for coal-fired power plants to manage wastewater and ensure equipment safety. A novel ethanol-hydrated CaO adsorbent has been developed with superior HCl removal efficiency compared to traditional dechlorinators. However, the presence of SO2 in flue gas poses challenges to HCl adsorption due to competition on the alkaline adsorbent. Experiments and density functional theory (DFT) calculations were carried out to investigate the influence of SO2 on HCl adsorption and the underlying mechanisms. The results reveal that SO2 consumption of active Ca sites, reduced alkalinity, and surface activity hinder HCl removal. Moreover, DFT calculations indicate that the high adsorption energy of SO2 affects the active sites for HCl removal, leading to apparent activity shielding on the adsorbent surface.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Chemistry, Physical
Ya Ya Wang, Xun-Lei Ding, Zhi-Wen Ji, Xiao-Meng Huang, Wei Li
Summary: In this study, the dissociative adsorption of N-2 on heteronuclear trimetallic MFe2 and M2Fe (M=V, Nb, and Ta) clusters was investigated using density functional theory calculations. It was found that M2Fe exhibits higher reactivity than MFe2, and Nb2Fe shows the highest reactivity towards N-2. Additionally, clusters containing tantalum have a superior ability to activate the N-N bond. Therefore, doping with vanadium group metals can improve the performance of iron-based catalysts.
Article
Chemistry, Physical
Jingxue Wang, Kang Sun, Denan Wang, Xinwei Niu, Zhongyuan Lin, Siyuan Wang, Weijie Yang, Jier Huang, Hai-Long Jiang
Summary: The coordination environment around single Co sites in a UiO-type metal-organic framework is modulated to synthesize UiO-Co-N-x (x = 2, 3, and 4) catalysts for photocatalytic CO2 reduction. It is found that the photocatalytic performance is strongly influenced by the coordinated N atom number, with UiO-Co-N-3 exhibiting the highest activity. Photo-/electrochemical results confirm the fastest charge transfer kinetics between the photosensitizer and UiO-Co-N-3. Theoretical calculations and in situ diffuse reflectance infrared Fourier transform spectra reveal that UiO-Co-N-3 has the lowest energy barriers for the rate-determining step and desorption energy of CO* among all UiO-Co-N-x samples.
Article
Energy & Fuels
Weijie Yang, Binghui Zhou, Liugang Chen, Ruiyang Shi, Hao Li, Xiaoshuo Liu, Zhengyang Gao
Summary: In this study, the catalytic activity of single-atom cobalt catalysts for the oxidation of NO and Hg0 was improved by doping different p-block elements to regulate the coordination environment. The adsorption energy of O2 and O was calculated to analyze the catalytic activity performance, and four potentially high-activity catalysts were identified. Microkinetic modeling was used to calculate the turnover frequency (TOF) of these catalysts, and the results showed that adjusting the coordination environment of the active metal center significantly improved the catalytic activity of single-atom catalysts in the oxidation of NO and Hg0.
Article
Chemistry, Physical
Peng Liu, Xianxu Li, Hongxu Ai, Yuanyuan Shen, Jiajun Deng, Xunlei Ding, Wenjie Wang
Summary: In this study, large-area monolayer WS2 films were successfully fabricated using the atmospheric pressure chemical vapor deposition (APCVD) method. By regulating the growth temperature and gas flow rate, a relatively uniform concentration and large-sized films can be obtained. The APCVD equipment and method are simple, efficient, and inexpensive.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Weijie Yang, Liugang Chen, Binghui Zhou, Zhenhe Jia, Xiaoshuo Liu, Yanfeng Liu, Hao Li, Zhengyang Gao
Summary: In this study, the combination of single-atom catalysts and H2O2 as an oxidant is proposed for the catalytic oxidation of nitrogen oxide (NO). The reaction pathways for NO oxidation using H2O2 were determined through theoretical calculations and modeling, with *OOH identified as the most favorable pathway with the highest reaction rate and *HNO3 as the main oxidation product. Compared to conventional oxidants and catalysts, using H2O2 on Fe-N-4-C catalyst lowers the reaction energy barriers and enables the deep oxidation of NO. This research provides valuable insights for the development of materials for NO removal.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Weijie Yang, Zhenhe Jia, Liugang Chen, Binghui Zhou, Di Zhang, Yulan Han, Zhengyang Gao, Hao Li
Summary: The electrocatalytic bridge-site poisoning of dual-atom catalysts (DACs) has recently gained attention. Surface Pourbaix analysis revealed that the electrochemistry-induced surface coverages of DACs changed significantly with the intermetal distance. The intermetal distance was found to have a pronounced effect on the electrochemical potential window and the type of pre-covered adsorbate, providing a means to tune the electrocatalytic function of DACs.
CHEMICAL COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Yan Chen, Xun-Lei Ding, Han-Bin He, Ya-Ya Wang, Shao-Peng Xu, Meng-Meng Wang, Wei Li
Summary: A new system is designed by replacing two MA cations of traditional MAPbI(3) with a chain-like divalent organic cation, which improves the stability of the material under humid conditions. Density functional theory calculations are performed to study the properties of this new system, and it is found that all three divalent cations tested can improve the thermal and moisture stability of perovskite materials. The most stable system is achieved using ProDMA, which has similar optical absorption performance and power conversion efficiency as pristine MAPbI(3), suggesting a promising strategy to enhance the stability of perovskite materials using divalent cations as protective layers.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Energy & Fuels
Wenfeng Fu, Kanghai Yu, Hao Song, Kai Zhang, Weijie Yang
Summary: A new descriptor was proposed in this study to accelerate the evaluation of different amine pairings and successfully establish a relationship between hydrogen bond strength and reaction energy barrier, providing theoretical guidance for the design of mixed amines.
Article
Chemistry, Physical
Weijie Yang, Liugang Chen, Zhenhe Jia, Binghui Zhou, Yanfeng Liu, Chongchong Wu, Zhengyang Gao
Summary: This study investigated the reaction pathways of NO oxidation with OH radicals over eight types of single-atom catalysts (SACs) through spin-polarized density functional theory calculations. Fe-N4-C was found to have the highest reaction rate among the SACs studied, indicating its potential for efficient catalytic oxidation of NO at room temperature. The catalytic activity of NO oxidation using OH radicals was found to be higher than that using O2 for the SACs system, as demonstrated by the catalytic reactions plotted on the unified volcano map.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Chemistry, Physical
Sergey Yu. Ketkov, Sheng-Yuan Tzeng, Elena A. Rychagova, Anton N. Lukoyanov, Wen-Bih Tzeng
Summary: Metallocenes, including methylcobaltocene, play important roles in various fields of chemistry. The ionization energy and vibrational structure of (Cp ')(Cp)Co can be influenced by introducing methyl substituents. The mass-analyzed threshold ionization spectrum and DFT calculations provide accurate information about the properties and transformations of (Cp ')(Cp)Co.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Review
Chemistry, Physical
Qifeng Mu, Jian Hu
Summary: Polymer mechanochemistry has experienced a renaissance due to the rapid development of mechanophores and principles governing mechanochemical transduction or material strengthening. It has not only provided fundamental guidelines for converting mechanical energy into chemical output, but also found applications in engineering and smart devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Da Hye Yang, Francesco Ricci, Fredrik L. Nordstrom, Na Li
Summary: Through systematic evaluation of the oiling-out behavior of procaine, we identified both stable and metastable liquid-liquid phase separation, and established phase diagrams to assist in rational selection of crystallization strategies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Vikki Anand Varma, Simmie Jaglan, Mohd Yasir Khan, Sujin B. Babu
Summary: Designing engineering structures like nanocages, shells, and containers through self-assembly of colloids is a challenging problem. This work proposes a simple model for the subunit, which leads to the formation of monodispersed spherical cages or containers. The model with only one control parameter can be used to design cages with the desired radius.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Hainan Jiang, Yaolong He, Xiaolin Li, Zhiyao Jin, Huijie Yu, Dawei Li
Summary: The cycling lifespan and coulombic efficiency of lithium-ion batteries are crucial for high C-rate applications. The Li-ion concentration plays a crucial role in determining the mechanical integrity and structural stability of electrodes. This study focuses on graphite as the working electrode and establishes an experimental system to investigate the mechanical properties of composite graphite electrode at different C-rates. Considering the effect of Li-ion concentration in stress analysis is found to be significant.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Zhiye Wang, Yunchuan Li, Mingjun Sun
Summary: This study investigates the influence of intramolecular pi-pi interactions on the electronic transport capabilities of molecules. By designing and analyzing three pi-conjugated molecules, the researchers observe that different pi-conjugated structures have varying effects on electron transport. The findings provide a theoretical foundation for designing single-molecule electronic devices with multiple electron channels based on intramolecular pi-pi interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Yuandong Xu, Haoyang Feng, Chaoyang Dong, Yuqing Yang, Meng Zhou, Yajun Wei, Hui Guo, Yaqing Wei, Jishan Su, Yingying Ben, Xia Zhang
Summary: Hollow MoS2 cubes and spheres were successfully synthesized using a one-step hydrothermal method with the hard template method. The hollow MoS2 cubes exhibited higher specific capacitance and energy density compared to the hollow MoS2 spheres. The symmetrical supercapacitors assembled with these hollow structures showed good performance and high capacity retention after multiple cycles. These findings suggest that controlling the pore structure and surface characteristics of MoS2 is crucial for enhancing its electrochemical properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Ainhoa Oliden-Sanchez, Rebeca Sola-Llano, Joaquin Perez-Pariente, Luis Gomez-Hortiguela, Virginia Martinez-Martinez
Summary: The combination of photoactive molecules and inorganic structures is important for the development of advanced materials in optics. In this study, bulky dyes were successfully encapsulated in a zeolitic framework, resulting in emission throughout the visible spectrum.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Miaomiao Zhang, Cunyuan Pei, Qiqi Xiang, Lintao Liu, Zhongxu Dai, Huijuan Ma, Shibing Ni
Summary: The design of a solid electrolyte interphase (SEI) plays a crucial role in improving the electrochemical performance of anode materials. In this study, lithium difluoro(oxalate)borate (LiDFOB) is used as an electrolyte additive to form a protective SEI film on Li3VO4 (LVO) anodes. The addition of LiDFOB results in a dense, uniform, stable, and LiF-richer SEI, which enhances the Li-ion storage kinetics. The generated SEI also prevents further decomposition of the electrolyte and maintains the morphology of LVO anodes during charge/discharge processes. This work demonstrates the effectiveness of LiDFOB as a multi-functional additive for LiPF6 electrolytes and provides insights into SEI construction for high-performance LVO anodes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
B. V. Andryushechkin, T. V. Pavlova, V. M. Shevlyuga
Summary: The atomic structure of the Ag(111)-p(4 x 4)-O phase was reexamined and two phases with the same periodicity were discovered. It was demonstrated that the accepted Ag6 model is incompatible with high-resolution oxygen-sensitive STM images.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
S. L. Romo-Avila, D. Marquez-Ruiz, R. A. Guirado-Lopez
Summary: In this study, we used density functional theory (DFT) calculations to investigate the interaction between model graphene oxide (GO) nanostructures and chlorine monoxide ClO. We aimed to understand the role of this highly oxidizing species in breaking C-C bonds and forming significant holes on GO sheets. Our results showed that C-C bonds in a single graphene oxide sheet can be broken through a simple mechanism involving the dissociation of two chemically attached ClO molecules. The formation of carbonyl groups and holes on the GO surface was also observed. This study provides important insights into the degradation of carbon nanotubes and the stability of GO during the myeloperoxidase (MPO) catalytic cycle.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Alberto Garcia-Fernandez, Birgit Kammlander, Stefania Riva, Hakan Rensmo, Ute B. Cappel
Summary: In this study, the X-ray stability of five different lead halide perovskite compositions (MAPbI3, MAPbCl3, MAPbBr3, FAPbBr3, CsPbBr3) was investigated using photoelectron spectroscopy. Different degradation mechanisms and resistance to X-ray were observed depending on the crystal composition. Overall, perovskite compositions based on the MA+ cation were found to be less stable than those based on FA+ or Cs+. Metallic lead formation was most easily observed in the chloride perovskite, followed by bromide, and very little in MAPbI3. Multiple degradation processes were identified for the bromide compositions, including ion migration, formation of volatile and solid products, as well as metallic lead. CsBr was formed as a solid degradation product on the surface of CsPbBr3.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Timofei Rostilov, Vadim Ziborov, Alexander Dolgoborodov, Mikhail Kuskov
Summary: The shock-loading behavior of nanomaterials is investigated in this study. It is found that shock compaction waves exhibit a distinct two-step structure, with the formation of faster precursor waves that travel ahead of the main compaction waves. The complexity of the shock Hugoniot curve of the tested nanomaterial is described, and the effect of initial porosity on the compressed states is demonstrated.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Sergey S. Nikitin, Alexander D. Koryakov, Elizaveta A. Antipinskaya, Alexey A. Markov, Mikhail V. Patrakeev
Summary: The stability of La1/3Sr2/3Fe1-xMnxO3-delta, a perovskite-type oxide, under reducing conditions is dependent on the manganese content. Increasing the manganese content leads to a decrease in stability. The behavior of iron and manganese in the oxide shows distinct differences, which can be attributed to the difference in the enthalpy of oxidation reactions. Additionally, the change in the La/Sr ratio affects the concentration of iron and manganese ions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Mosayeb Naseri, Shirin Amirian, Mehrdad Faraji, Mohammad Abdur Rashid, Maicon Pierre Lourenco, Venkataraman Thangadurai, D. R. Salahub
Summary: Inspired by the successful transfer of freestanding ultrathin films of SrTiO3 and BiFeO3, this study assessed the structural stability and investigated the electronic, optical, and thermoelectric properties of a group of two-dimensional perovskite-type materials called perovskenes. The findings revealed that these materials are wide bandgap semiconductors with potential application in UV shielding. Moreover, they exhibit better electrical and thermal conductivity at high temperatures, enabling efficient power generation in thermoelectric devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)