Article
Energy & Fuels
Guoqing Chen, Xiaoya Xue, Qiangsheng Guo, Dongsen Mao, Jun Yu
Summary: The appropriate addition of iron can enhance the Rh-Fe interaction, promoting the reduction of Rh active sites and resulting in higher conversion rate and selectivity of C-2(+) oxygenates.
Article
Chemistry, Physical
Wantong Zhao, Xuebai Lan, Baojun Wang, Maohong Fan, Riguang Zhang
Summary: In this study, the inverse Mo6C4/Cu catalyst is modeled and predicted to promote C2 oxygenates formation in syngas transformation. The results show that the inverse Mo6C4/Cu catalyst greatly improves catalytic performance and facilitates C2 oxygenate production compared to previous catalysts. This is attributed to the synergistic effect between Mo6C4 cluster with Cu catalyst, which easily activates CO to produce CH2 monomer and facilitates CO insertion into CH2 to CH2CO.
APPLIED SURFACE SCIENCE
(2023)
Article
Energy & Fuels
Chengyan Wen, Ke Jin, Luying Lu, Qian Jiang, Jingcheng Wu, Xiuzheng Zhuang, Xinghua Zhang, Lungang Chen, Chenguang Wang, Longlong Ma
Summary: The addition of copper promoter in the Fe-based/zeolite tandem catalyst system has a positive impact on the catalytic activity of the STA reaction, improving aromatic selectivity and catalyst stability.
Article
Chemistry, Physical
Wantong Zhao, Baojun Wang, Maohong Fan, Lixia Ling, Riguang Zhang
Summary: The study focuses on improving the catalytic performance of Cu-based catalysts in converting syngas to C2 oxygenates. 2D h-BN material covered Cu confined catalysts with different spatial dimensions were designed to investigate the impact of spatial dimension on the activity and selectivity of C2 oxygenates. The results show that the confinement effect caused by h-BN coating, rather than the electronic effect, determines the dominant existence form and catalytic performance. The screened 4.0h-BN/Cu catalyst demonstrates outstanding performance in producing dominant CHx(x=1-3) monomer and C2 oxygenates. This finding provides a new design principle for constructing metal confined catalysts covered with 2D materials by adjusting the confined spatial dimension to enhance catalytic performance.
MOLECULAR CATALYSIS
(2023)
Article
Energy & Fuels
Wantong Zhao, Zehai Chang, Maohong Fan, Baojun Wang, Riguang Zhang
Summary: In this study, different 2D carbon-based substrates were used to support diatomic RhCo catalysts to improve the selectivity of C2 oxygenates in syngas conversion. The reaction network was analyzed using DFT calculations and the influences of species coverage, temperature, and pressure were investigated through microkinetic modeling. The results showed that the supported catalysts had excellent structural stability and the coordination environment of the carbon-based substrate strongly influenced the activity and selectivity of C2 oxygenates generation. The RhCo/g-C3N4 catalyst exhibited outstanding performance, with the coordination environment of g-C3N4 leading to the loss of more electrons and a shift in the d-band center, resulting in increased C2 oxygenates production.
Article
Chemistry, Applied
Xiudong Zhu, Yunshan Shang, Jingyun Chen, Hui Wei, Deping Xu, Xiongchao Lin, Yonggang Wang
Summary: A series of lanthanum oxide modified Cu-Co based catalysts were synthesized via the coprecipitation method. These modified catalysts displayed a novel nanosheet structure and increased oxygen vacancies, resulting in improved adsorption capacity and intermediate formation. The addition of lanthanum species reduced nanosheet thickness and enhanced catalyst dispersion, leading to optimal catalytic performance and stability for the La0.3CuCo catalyst.
FUEL PROCESSING TECHNOLOGY
(2022)
Article
Engineering, Chemical
Lijuan He, Cuimei Zhi, Lixia Ling, Riguang Zhang, Baojun Wang
Summary: The mechanism of syngas to ethanol on MoCu(2 1 1) surface is studied, and the effects of Mo as a promoter on C-O bond breaking and C-C bond formation are discussed. The addition of Mo to the Cu catalyst improves its catalytic capacity, providing advantageous intermediates for syngas to ethanol. The insertion of CHO into CH3 leads to the formation of C-C bond and the generation of ethanol through hydrogenation.
CHINESE JOURNAL OF CHEMICAL ENGINEERING
(2022)
Article
Nanoscience & Nanotechnology
Yi Li, Yanghan Chen, Tao Chen, Guoqiang Shi, Lin Zhu, Ye Sun, Miao Yu
Summary: By decorating small Cu2S nanocrystals uniformly on Cu nanosheets, this electrocatalyst integrates three desirable features, including a high positive local charge on Cu (Cu delta+), abundant interfaces between Cu delta+ and zero-valence Cu0, and a non-flat, stepped catalyst surface. This promotes the affinity of *CO, decreases *COCO formation barrier, and thermodynamically prefers *CH2CHO-to-*CH3CHO conversion. As a result, a high partial current density of about 20.7 mA cm-2 and a Faraday efficiency of 46% for C2H5OH are achieved at -1.2 V vs reversible hydrogen electrode in an H-cell containing a 0.1 M KHCO3 solution. This study proposes an efficient strategy for high-yield CO2-to-C2H5OH conversion, highlighting the potential for industrial production of alcohol and related products from CO2.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Nanoscience & Nanotechnology
Yi Li, Yanghan Chen, Tao Chen, Guoqiang Shi, Lin Zhu, Ye Sun, Miao Yu
Summary: This study presents a highly efficient strategy for the conversion of CO2 to ethanol, achieving a high yield. By decorating Cu nanosheets with small Cu2S nanocrystals, the electrocatalyst demonstrated a relatively high positive charge on Cu, abundant interfaces, and a non-flat, stepped surface, enhancing the affinity of *CO and decreasing the barrier for *COCO formation. The strategy delivered a high partial current density of approximately 20.7 mA cm-2 and a Faraday efficiency of 46% for ethanol production.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Applied
Peng Luo, Yongjun Liu, Kejing Wang, Zhiwen Li, Chaoyu Zhang, Yixiao Wu, Xueyu Zan, Wei Huang
Summary: The use of cheap Cu-based catalyst for ethanol and higher alcohols synthesis from syngas has gained popularity among researchers. However, the role of Al-based components and carbon chain growth is still unclear. In this study, Cu-based catalysts prepared using various Al precursors were investigated for their activity in ethanol and higher alcohols synthesis. The results showed that catalysts prepared with aluminium isopropoxide and Al2O3 as the Al precursor exhibited comparable activity, with significant CO conversion and selectivity towards target products. The study also revealed that different Al precursors could modify the catalyst surface and influence the concentration of key intermediates involved in carbon chain growth.
FUEL PROCESSING TECHNOLOGY
(2023)
Article
Chemistry, Physical
Joshua Iseoluwa Orege, Jian Wei, Yu Han, Meng Yang, Xingtao Sun, Jixin Zhang, Cederick Cyril Amoo, Qingjie Ge, Jian Sun
Summary: We report a Sr and Na co-decorated Fe catalyst that can synthesize high-valued olefins in a stable manner for over 500 hours. The excellent catalytic performance is attributed to the cooperative effect of Sr and Na on different sites in the catalyst.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2022)
Article
Energy & Fuels
Cham Q. Pham, Anh Ngoc T. Cao, Pham T. T. Phuong, Le Kim Hoang Pham, Thi Tuong Vi Tran, Thanh H. Trinh, Dai-Viet N. Vo, Thi Phuong Thuy Bui, Tung M. Nguyen
Summary: Dry reforming of methane is a promising solution for reducing greenhouse gas emissions. This study found that the introduction of rare-earth metals improved the dispersion and reducibility of the catalyst, leading to enhanced carbon dioxide adsorption and activation. The modified catalyst showed superior performance and reduced the formation of amorphous carbon.
JOURNAL OF THE ENERGY INSTITUTE
(2022)
Article
Engineering, Environmental
Xiaodi Li, Shan Ren, Xiangdong Xing, Yanhua Jiang, Lin Chen, Lian Liu, Jiangling Li, Jian Yang, Qingcai Liu
Summary: This study investigated the effects of MoO3 and WO3 on the selective catalytic reduction performance of Fe/Zr catalyst. It was found that WO3 might promote the catalytic activity by improving the redox property and surface acidity.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2022)
Article
Engineering, Chemical
Devaiah Damma, Thirupathi Boningari, Panagiotis G. Smirniotis
Summary: In this study, a series of co-promoted Rh-La/M/SiO2 catalysts were investigated for the synthesis of oxygenates from syngas. It was found that the catalysts exhibited excellent selectivity towards oxygenates by suppressing hydrocarbons formation at lower reaction temperatures. Rhodium existed as Rh2O3 on the catalyst surface, which transformed into Rh+ and Rh-0 species during the reaction. Strong synergistic effects of Rh with the promoters on the catalyst surface hindered the complete reduction of Rh3+ to metallic Rh species, contributing to higher selectivity towards oxygenates.
CHEMICAL ENGINEERING SCIENCE
(2021)
Article
Chemistry, Physical
Sindhu S. Nathan, Arun S. Asundi, Adam S. Hoffman, Jiyun Hong, Chengshuang Zhou, Fernando D. Vila, Matteo Cargnello, Simon R. Bare, Stacey F. Bent
Summary: Depositing Fe2O3 modified Rh/SiO(2) catalyst by atomic layer deposition (ALD) enhances both the turnover frequency and the selectivity towards higher oxygenates, while mitigating catalyst sintering.
JOURNAL OF CATALYSIS
(2022)
Article
Chemistry, Physical
Tengfei Huang, Qiang Wang, Wenjie Yu, Xuefeng Wang, Lester Andrews
JOURNAL OF PHYSICAL CHEMISTRY A
(2018)
Article
Chemistry, Physical
Ping Liu, Jian-Hong Bian, Qiang Wang, Fang Huang, Debao Li, Yan-Bo Wu
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2018)
Article
Chemistry, Physical
Lili Liu, Mengting Yu, Qiang Wang, Bo Hou, Yan Liu, Yanbo Wu, Yongpeng Yang, Debao Li
CATALYSIS SCIENCE & TECHNOLOGY
(2018)
Article
Chemistry, Physical
Chuan Qin, Bo Hou, Jungang Wang, Qiang Wang, Gang Wang, Mengting Yu, Congbiao Chen, Litao Jia, Debao Li
Article
Chemistry, Physical
Jie Zhao, Qiang Wang, Wenjie Yu, Tengfei Huang, Xuefeng Wang
JOURNAL OF PHYSICAL CHEMISTRY A
(2018)
Article
Chemistry, Physical
Mengting Yu, Lili Liu, Qiang Wang, Litao Jia, Jungang Wang, Debao Li, Bo Hou
JOURNAL OF PHYSICAL CHEMISTRY C
(2020)
Article
Engineering, Chemical
Yajun Wei, Tan Zhao, Jiawei Wang, Yanli Chen, Qiang Wang, Xizheng Liu, Yunfeng Zhao
Summary: A commercially available carbon molecular sieve (CMS) was activated with potassium hydroxide (KOH) to obtain a more effective carbon molecular sieve (CMS-A-5) with a larger ultramicroporous volume and increased CO2 capacity. The breakthrough experiments demonstrated that CMS-A-5 had a significantly improved CO2 capture ability and the ability to selectively capture VOC molecules, making it a promising candidate for gas separation and air purification.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Chemistry, Physical
Weijie Yang, Zhenhe Jia, Binghui Zhou, Liugang Chen, Xunlei Ding, Long Jiao, Huiling Zheng, Zhengyang Gao, Qiang Wang, Hao Li
Summary: Surface states of typical homonuclear and heteronuclear DACs were probed, and spin-polarized density functional theory calculations were conducted to explore the CO2RR reaction mechanisms. The study reveals the difficulty in C-C coupling on DACs and provides insights into enhancing the selectivity and activity of the CO2RR.
Article
Chemistry, Physical
Zhongzeng Wei, Bing Bai, Hui Bai, Yongliang Duan, Mingxue Yang, Haojie Cao, Zhijun Zuo, Jianping Zuo, Qiang Wang, Wei Huang
Summary: By forming a 2D graphene cover on the graphene/Cu(111) interface, the formation of the key intermediate CH3 in Syngas conversion is promoted while the formation of CH3OH is suppressed. Furthermore, C2H5OH is the most competitive product through CHO insertion into the CH3 species. The graphene/Cu(111) interface modulates the electron transfer in the confined space, thus affecting the product selectivity of Syngas conversion.
CATALYSIS SCIENCE & TECHNOLOGY
(2023)
Article
Chemistry, Physical
Lili Liu, Mengting Yu, Qiang Wang, Bo Hou, Litao Jia, Congbiao Chen, Debao Li
CATALYSIS SCIENCE & TECHNOLOGY
(2020)
Article
Chemistry, Multidisciplinary
Lili Liu, Mengting Yu, Bo Hou, Qiang Wang, Beien Zhu, Litao Jia, Debao Li
Article
Chemistry, Physical
Yinjuan Chen, Ke Xin, Jiaye Jin, Wei Li, Qiang Wang, Xuefeng Wang, Guanjun Wang
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2019)
Article
Chemistry, Physical
Pengyu Niu, Hongjuan Xi, Jun Ren, Minggui Lin, Qiang Wang, Xiaoyan Chen, Pengfei Wang, Litao Jia, Bo Hou, Debao Li
CATALYSIS SCIENCE & TECHNOLOGY
(2018)
Article
Chemistry, Multidisciplinary
Xue-Feng Zhao, Jian-Hong Bian, Fang Huang, Caixia Yuan, Qiang Wang, Ping Liu, Debao Li, Xiaotai Wang, Yan-Bo Wu
Article
Biochemistry & Molecular Biology
Yibiao Liu, Li-Ping Xu, Qiang Wang, Baocheng Yang, Xueji Zhang
ACS CHEMICAL NEUROSCIENCE
(2018)
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)