Article
Chemistry, Multidisciplinary
Huimin Li, Tuo Wang, Shanshan Liu, Zhibin Luo, Lulu Li, Huaiyuan Wang, Zhi-Jian Zhao, Jinlong Gong
Summary: Silicon is a promising material for photocathodes in photoelectrochemical water splitting, but faces limitations due to photocorrosion. This paper explores the introduction of controllable oxygen vacancy distribution in TiO2 to promote carrier transport, resulting in improved efficiency in hydrogen production through photoelectrochemical processes.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Shujiao Yang, Jinxiu Han, Wei Zhang
Summary: This article introduces the importance of proton-coupled electron transfer (PCET) in energy conversion and water splitting, and prospects the future development of PCET in reaction mechanisms and electrocatalyst design.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Physical
Minmin Han, Zhengyang Zhang, Bo Li, Xun Hu, Zhonghao Wang
Summary: Constructing heterostructures, such as the intercrossed heterostructure of Bi2S3 nanosheets on hydrogen-treated TiO2 nanorods, plays a critical role in improving the photoelectrochemical performance. Hydrogen treatment enhances charge separation and narrow the band gap, resulting in a higher PEC performance in H-TiO2 compared to bare TiO2. The intercrossed heterostructure of Bi2S3/H-TiO2 achieves a significantly higher photocurrent density under visible light irradiation and benefits from efficient electron transfer and charge separation.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Hongdong Li, Hongyan Liu, Fei Wang, Guodong Li, Xiaoli Wang, Zhiyong Tang
Summary: This work demonstrates a facile synthesis of Au-modified ZnO@TiO2 core-shell nanorods array as a photoelectrode for PEC water splitting, achieving high catalytic efficiency. Electric-field simulation and transient absorption spectroscopy reveal that the Au-decorated core-shell nanostructures have enhanced hot electron generation and inhibition of carrier recombination.
Article
Chemistry, Multidisciplinary
Yang Shao, Huub J. M. de Groot, Francesco Buda
Summary: Constrained ab initio molecular dynamics simulations were used to investigate the rate-limiting step in catalyst-dye supramolecular complexes with different alkyl groups. The results showed that resonant coupling between electronic and nuclear motions helps to overcome catalytic barriers in PCET reactions, facilitating efficient design of catalyst-dye complexes for high-performance dye-sensitized photoelectrochemical cells.
Article
Chemistry, Physical
Rong-Zhen Liao, Jing-Xuan Zhang, Zhenyang Lin, Per E. M. Siegbahn
Summary: QM/MM calculations were used to investigate the reduction of acetylene to ethylene catalyzed by the DCCPCh enzyme with an [Fe8S9] double-cubane cluster. Various reaction pathways involving different oxidation states and protonation states were analyzed to find the most favorable one. The reaction proceeds via a special double-electron transfer induced proton transfer mechanism with the anti-ferromagnetically coupled [Fe8S8] cluster delivering electrons to the substrate.
JOURNAL OF CATALYSIS
(2021)
Article
Multidisciplinary Sciences
Junkai Cai, Liang Zhao, Cheng He, Yanan Li, Chunying Duan
Summary: The study develops a novel coenzyme-mediated supramolecular host-guest semibiological system integrating artificial and enzymatic catalysis for photocatalytic hydrogen evolution. This approach enables effective proton reduction inside the artificial host, paving a unique avenue for synergic combination of abiotic and biotic synthetic sequences in photocatalytic fuel and chemical transformation.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Jing Huang, Tao Chen, Mingyang Zhao, Ping Yi, Feifan Zhao, Bing He, Yang Wang, Yihuang Chen, Xueqin Liu, Zhen Li
Summary: In this study, a high energy electron beam was used to modify the surface structure of TiO2 nanorod arrays, leading to enhanced photoelectrochemical water splitting activity through the introduction of oxygen vacancies. The concentration of surface oxygen vacancies can be controlled by adjusting irradiation doses, which is key in influencing the photoelectrochemical performance. The photocurrent density is significantly increased after modification, without the need for typical doping or catalyst modification.
Article
Chemistry, Physical
Yi Feng, Zhe Li, Chuan-Qi Cheng, Wen-Jing Kang, Jing Mao, Gu-Rong Shen, Jing Yang, Cun-Ku Dong, Hui Liu, Xi-Wen Du
Summary: The research utilized a laser ablation technique to prepare a strawberry-like catalyst embedded with Co3O4 and Ag cluster, effectively promoting water electrolysis process, reducing overpotential, and enhancing the performance of hydrogen evolution and oxygen evolution.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2021)
Review
Green & Sustainable Science & Technology
Marwa Mohamed Abouelela, Go Kawamura, Atsunori Matsuda
Summary: This review examines the use of plasmonic metal nanoparticles decorated on semiconductors to enhance photocatalytic activity, focusing on the main features, energy transfer mechanisms, and recent advancements in plasmonic photocatalysts widely studied for water splitting applications.
JOURNAL OF CLEANER PRODUCTION
(2021)
Article
Chemistry, Multidisciplinary
Yang Shao, Huub J. M. de Groot, Francesco Buda
Summary: The study focuses on improving the performance of dye-sensitized photoelectrochemical cell (DS-PEC) devices by tailoring the four-photon water oxidation half-reaction and using a Ru-based water oxidation catalyst (WOC) covalently bound to NDI dye functionalities to create a two-channel model. This model enables two separate parallel electron-transfer channels in the catalytic cycle, leading to the development of novel high-efficiency supramolecular complexes for DS-PEC devices. The proposed photocatalytic cycle of the two-channel model provides insight for building and conserving spin multiplicity as a design principle along the reaction coordinate.
Article
Chemistry, Multidisciplinary
Xiaochuan Ma, Yongliang Shi, Jianyi Liu, Xintong Li, Xuefeng Cui, Shijing Tan, Jin Zhao, Bing Wang
Summary: The hydrogen-bond network plays a crucial role in water splitting by facilitating the transfer of proton and hole. Through controlling the coverage of water, a hydrogen-bond network is formed, which opens a channel for the transfer of photoexcited hole and leads to the formation of surface hydroxyl groups. This study provides important insights into the water splitting process in photocatalysis.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Energy & Fuels
Mamoona Sabir, Khezina Rafiq, Muhammad Zeeshan Abid, Ujala Quyyum, Syed Shoaib Ahmad Shah, Muhammad Faizan, Abdul Rauf, Shahid Iqbal, Ejaz Hussain
Summary: Efficient and sustainable catalysts for clean energy generation through water splitting were synthesized in this study. TiO2/CdS heterostructures were modified with BaO and Au through in-situ deposition, resulting in Au-BaO@TiO2/CdS catalysts for photocatalytic hydrogen generation. The optical and structural properties as well as the morphology and chemical properties of the catalysts were examined. The incorporation of Au-NPs and the co-existence of BaO and Au-NPs were found to enhance the catalytic activity.
Article
Energy & Fuels
Guojun Dong, Xiang Cheng, Yingpu Bi
Summary: A hierarchical bottom-up approach for fabricating TiO2 nanorod arrays with an Au nanolayer and Sn3O4 cocatalysts is demonstrated in this study, showing significantly enhanced photocurrent density under AM 1.5G irradiation. The enhanced PEC properties are attributed to spatial charge separation among the Au nanolayer and Sn3O4 cocatalysts, offering new insights for rational design and construction of highly efficient TiO2-based PEC devices for solar water splitting.
Article
Nanoscience & Nanotechnology
Xiangyang Ji, Yue Ma, Xiao Sun, Shaojia Song, Kun Yang, Weixin Huang, Chunming Xu, Bohan Feng, Jian Liu, Weiyu Song
Summary: In this work, an efficient photothermal synergy approach for promoting propane dehydrogenation was described. It was found that V/TiO2 nanoscale catalysts could achieve a 9.2% increase in propylene production rate under UV-vis light radiation. The enhanced acidity of the V/TiO2 catalysts induced by the photothermal synergy effect was shown to promote propane activation.
ACS APPLIED NANO MATERIALS
(2023)
Article
Chemistry, Physical
Dan Wang, Dong Han, Damien West, Nian-Ke Chen, Sheng-Yi Xie, Wei Quan Tian, Vincent Meunier, Shengbai Zhang, Xian-Bin Li
NPJ COMPUTATIONAL MATERIALS
(2019)
Article
Chemistry, Multidisciplinary
Junzhang Ma, Han Wang, Simin Nie, Changjiang Yi, Yuanfeng Xu, Hang Li, Jasmin Jandke, Wulf Wulfhekel, Yaobo Huang, Damien West, Pierre Richard, Alla Chikina, Vladimir N. Strocov, Joel Mesot, Hongming Weng, Shengbai Zhang, Youguo Shi, Tian Qian, Ming Shi, Hong Ding
ADVANCED MATERIALS
(2020)
Article
Chemistry, Multidisciplinary
Tianyi Zhang, Kazunori Fujisawa, Fu Zhang, Mingzu Liu, Michael C. Lucking, Rafael Nunes Gontijo, Yu Lei, He Liu, Kevin Crust, Tomotaroh Granzier-Nakajima, Humberto Terrones, Ana Laura Elias, Mauricio Terrones
Article
Nanoscience & Nanotechnology
Ethan Kahn, Michael Lucking, Fu Zhang, Yu Lei, Tomotaroh Granzier-Nakajima, Daniel Grasseschi, Kory Beach, William Murray, Yin-Ting Yeh, Ana Laura Elias, Zhiwen Liu, Humberto Terrones, Mauricio Terrones
ACS APPLIED MATERIALS & INTERFACES
(2020)
Article
Chemistry, Physical
Kai Cheng, Han Wang, Junhyeok Bang, Damien West, Jijun Zhao, Shengbai Zhang
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2020)
Article
Materials Science, Multidisciplinary
William Murray, Michael Lucking, Ethan Kahn, Tianyi Zhang, Kazunori Fujisawa, Nestor Perea-Lopez, Ana Laura Elias, Humberto Terrones, Mauricio Terrones, Zhiwen Liu
Article
Multidisciplinary Sciences
Yu Lei, Derrick Butler, Michael C. Lucking, Fu Zhang, Tunan Xia, Kazunori Fujisawa, Tomotaroh Granzier-Nakajima, Rodolfo Cruz-Silva, Morinobu Endo, Humberto Terrones, Mauricio Terrones, Aida Ebrahimi
Article
Nanoscience & Nanotechnology
Debjit Ghoshal, Hanzhi Shang, Xin Sun, Xixing Wen, Dongxue Chen, Tianmeng Wang, Zonghuan Lu, Tushar Gupta, Harry Efstathiadis, Damien West, Nikhil Koratkar, Toh-Ming Lu, Shengbai Zhang, Su-Fei Shi
Summary: Through the use of mica as a model substrate, the growth mechanism of large-area epitaxial PbI2 thin films was revealed, uncovering the presence of inversion domain boundaries supporting the growth of epitaxial films. By combining experimental results with first-principles calculations, a deeper understanding of the thermodynamic and kinetic factors governing the growth mechanism was achieved, laying the foundation for the synthesis of high-quality large-area PbI2 thin films on other substrates.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Chemistry, Physical
Nannan Han, Weiyu Xie, Junfeng Zhang, Lizhao Liu, Jijun Zhao, Damien West, Shengbai Zhang
Summary: Two-dimensional monolayer-bilayer lateral junctions have clean interfaces and lack reconstruction at the edges of the half layer in the presence of unintentional dopants, allowing for dopants to passivate edge states remotely due to reduced dimensionality electrostatics.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Matthew Ciesler, Damien West, Shengbai Zhang
Summary: Molecular linkers like cysteine are used to stabilize colloidal quantum dots and facilitate charge transfer. Through first-principles calculations, researchers found that deprotonated ligands interact with both sides of a three-way heterostructure, leading to successful self-passivation and the formation of a charge-transfer state.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Rafael Besse, Han Wang, Damien West, Juarez L. F. De Silva, Shengbai Zhang
Summary: Understanding the dynamics of charge transfer at vertical heterostructures of transition metal dichalcogenide monolayers is crucial for future technological applications. In this study, a different mechanism from type-II is found in the MoS2/PtSe2 van der Waals heterobilayer, where the phonon bottleneck effectively separates photoelectrons from photoholes, providing a new direction for effective charge separation at interfaces.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
Zhirui Ma, Ke Yang, Xu Lian, Shuo Sun, Chengding Gu, Jia Lin Zhang, Damien West, Shengbai Zhang, Lei Liu, Kaidi Yuan, Yi-Yang Sun, Hexing Li, Wei Chen
JOURNAL OF PHYSICAL CHEMISTRY C
(2020)
Correction
Multidisciplinary Sciences
Michael L. Agiorgousis, Yi-Yang Sun, Duk-Hyun Choe, Damien West, Shengbai Zhang
ADVANCED THEORY AND SIMULATIONS
(2020)
Article
Chemistry, Multidisciplinary
Na Wang, Damien West, Wenhui Duan, S. B. Zhang
NANOSCALE ADVANCES
(2019)
Article
Multidisciplinary Sciences
Michael L. Agiorgousis, Yi-Yang Sun, Duk-Hyun Choe, Damien West, Shengbai Zhang
ADVANCED THEORY AND SIMULATIONS
(2019)
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)