Article
Chemistry, Multidisciplinary
Loic Groslambert, Yann Cornaton, Matej Ditte, Emmanuel Aubert, Patrick Pale, Alexandre Tkatchenko, Jean-Pierre Djukic, Victor Mamane
Summary: Telluronium salts [Ar2MeTe]X were synthesized and their Lewis acidic properties in solution were investigated using physical and theoretical methods. The study revealed the electrophilicity of the Te centers and the ability of telluroniums to form Lewis pairs. The affinity of telluroniums for OPPh3 was determined by state-of-the-art computational methods, showing the importance of Coulombic and dispersion interactions in solution.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Materials Science, Multidisciplinary
George A. Marchant, Christopher D. Woodgate, Christopher E. Patrick, Julie B. Staunton
Summary: A holistic approach combining atomistic modeling and ab initio calculations is used to study the atomic order and finite-temperature magnetostrictive behavior in the binary alloy Galfenol. The study reveals the potential to enhance magnetostrictive properties by adjusting the electron content in the system.
Article
Chemistry, Physical
Juan J. J. Aucar, Alejandro F. F. Maldonado, Juan I. I. Melo
Summary: In this work, relativistic corrections to the electric field gradient (EFG) are presented, including spin-dependent corrections for the first time. The results show that these new corrections significantly improve the performance of the existing method and are in close agreement with calculations at the four-component Dirac-Hartree-Fock (4c-DHF) level. The accuracy of the EFG values obtained with this new method allows for the analysis of the electronic origin of relativistic effects using well-known nonrelativistic operators.
JOURNAL OF CHEMICAL PHYSICS
(2022)
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, Physical
Yong-Seok Choi, Hyun-Min Lee, Joo-Yeon Moon, David O. Scanlon, Jae-Chul Lee
Summary: This study presents a solution for enhancing the initial Coulombic efficiency of SnS2 anode materials in Na-ion batteries by modulating the solvation tendency of electrolyte solvents. By correlating solvent properties with first-cycle reversibility, this research offers insights for designing high-energy-density anodes based on various sodium storage mechanisms.
ENERGY STORAGE MATERIALS
(2023)
Article
Chemistry, Physical
Jing Shang, Congxin Xia, Chun Tang, Chun Li, Yandong Ma, Yuantong Gu, Liangzhi Kou
Summary: The bending deformation of AgBiP2Se6 monolayers can manipulate the polarization direction and domain size, significantly improving the ferroelectric stability. This mechano-ferroelectric coupling represents a new mechanism for stabilization and polarization flip in 2D ferroelectrics, with potential applications in next-generation non-volatile storage devices.
NANOSCALE HORIZONS
(2021)
Article
Chemistry, Inorganic & Nuclear
Raimund Ziegler, Felix R. S. Purtscher, Thomas S. Hofer, Gunter Heymann, Hubert Huppertz
Summary: We have successfully synthesized a new tellurium borate crystal under high-pressure and high-temperature conditions. The crystal structure and theoretical calculations have been thoroughly discussed.
JOURNAL OF SOLID STATE CHEMISTRY
(2024)
Article
Nanoscience & Nanotechnology
M. Petrik, Yu N. Gornostyrev, P. A. Korzhavyi
Summary: The study systematically investigated the interactions of alloying elements and vacancies with coherent interfaces of the theta' phase in Al-based alloys, revealing that the presence of vacancies in the interfacial Cu layer plays a crucial role in solute-interface interactions. The solute-interface interaction energies were found to be weaker for elements with closed or empty d-electron shells compared to d-transition metals. The roles of alloying elements and interface structure in the stability of theta' phase precipitates were analyzed in terms of electronic structure and atomic size contributions to interatomic bonding.
SCRIPTA MATERIALIA
(2021)
Article
Polymer Science
M. Yousaf, M. Junaid Iqbal Khan, Zarfishan Kanwal, Shahid M. Ramay, Hamid Shaikh, Murtaza Saleem
Summary: Polymer-based nanocomposites are considered as next generation key materials for modern electronic and photo energy devices. In this research, computational and experimental investigations were conducted to study the optical response and morphology changes of Zn-doped CdO-PVDF polymer composite materials, showing enhanced absorption in the visible region and potential applications in visible modern optoelectronic devices.
Article
Materials Science, Multidisciplinary
Pablo Aguado-Puente, Piotr Chudzinski
Summary: This study investigates whether the topologically nontrivial properties of topological insulators survive at finite temperatures and examines the temperature at which they disappear. By using quantum fidelity and an effective dissipative theory, the researchers reveal a characteristic temperature, lower than the gap-closing one, indicating a loss of coherence of the topological state in SnTe, a prototype crystal topological insulator. The transition is only present when a dissipative bosonic bath is coupled.
Article
Chemistry, Multidisciplinary
Jeongjae Lee, Sunita Dey, Sian E. Dutton, Clare P. Grey
Summary: This study demonstrates an ab initio predictive synthesis strategy for producing multi-gram-scale MgVxOy phases relevant for Mg-ion battery cathodes. The characterization using Mg-25 solid-state NMR spectroscopy reveals the potential of Mg-25 NMR in studying reversible magnesiation and local charge distributions. The ab initio guided synthesis method is considered a step forward in targeting specific complex TM oxides with variable oxidation states of technological importance.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Multidisciplinary
Mahmound Tamadoni Saray, Vitaliy Yurkiv, Reza Shahbazian-Yassar
Summary: Understanding the thermal decomposition of metal salt precursors on carbon structures is crucial for synthesizing metal-decorated carbon nanomaterials. In this study, the thermolysis of NiCl2·6H2O on amorphous carbon (a-C) and graphene oxide (GO) substrates was investigated using in situ transmission electron microscopy. The results showed that the thermal decomposition of NiCl2·6H2O on GO occurred at higher temperatures and slower kinetics compared to the a-C substrate. The different behaviors were attributed to the higher activation barrier for Cl-2 removal, strong Ni-GO interaction, high-density oxygen functional groups, defects, and weak van der Waals force on the GO substrate.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Ruinian Xu, Ning Liu, Chengna Dai, Yan Li, Jie Zhang, Bin Wu, Gangqiang Yu, Biaohua Chen
Summary: By introducing H2O molecules on Cu-BEA zeolites, the selectivity, productivity, and long-term stability of direct oxidation of methane to methanol can be significantly improved.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Materials Science, Multidisciplinary
Xun Sun, Hualei Zhang, Dong Wang, Qiaoyan Sun, Shuangshuang Zhao, Song Lu, Wei Li, Levente Vitos, Xiangdong Ding
Summary: TiNb-based SMAs have great potential in biomaterials, but high transition temperature and limited recoverable strain are issues. A first-principles method was used to systematically study recoverable strain and transition temperature, finding that Zr can decrease M-s considerably while maintaining lattice strain. A Ti24Nb25Zr24S24Al3 HEA was designed to have large recoverable strain and low transition temperature simultaneously.
Article
Chemistry, Multidisciplinary
Simone Grillo, Olivia Pulci, Ivan Marri
Summary: In this work, the electronic and optical properties of 2D tellurene in different allotropic forms and with varying number of layers are investigated using ab initio Density Functional Theory calculations. Exciton binding energies and radii are estimated using a 2D analytical model. The results demonstrate the strong dependence of these quantities on allotropic form and layer number. The study also reveals the strong interaction between helical chains of neighboring tellurium atoms, which cannot be solely explained by van der Waals interaction.
Article
Chemistry, Physical
Chang Long, Kaiwei Wan, Xueying Qiu, Xiaofei Zhang, Jianyu Han, Pengfei An, Zhongjie Yang, Xiang Li, Jun Guo, Xinghua Shi, Hui Wang, Zhiyong Tang, Shaoqin Liu
Summary: Single site catalysts provide a unique platform for mimicking natural enzymes, but current research focuses more on preparing structural and functional models rather than considering the local chemical environment. A Co-centered porphyrinic polymer was reported, with a triazole linker forming hydrogen bonds with the CoN4 site to enhance the electrocatalytic reduction of CO2.
Article
Engineering, Chemical
Pengchao Liu, Zhiwei Huang, Xiao He, Junjun Hou, Wei Zheng, Cuijing Liu, Lianshan Li, Zhiyong Tang
Summary: In this study, a conjugated microporous polymer (CMP) Janus membrane with asymmetric structure was prepared for forward osmosis (FO) measurement. The membrane showed fast water transport and suppressed salt diffusion, making it suitable for high flux water treatment and dye removal.
JOURNAL OF MEMBRANE SCIENCE
(2022)
Editorial Material
Chemistry, Multidisciplinary
Zhiyong Tang, Laura Na Liu
Article
Chemistry, Physical
Haoqiang Song, Jingkun Yu, Zhiyong Tang, Bai Yang, Siyu Lu
Summary: This study reports on a novel carbon dots-modified cobalt phosphide catalyst with excellent bifunctional performance for hydrogen production by water splitting. The urchin-shaped F-CDs/CoP crystals show superior HER/OER activity and long-term stability in an alkaline solution, providing important guidance for the development of water splitting for hydrogen production.
ADVANCED ENERGY MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Dan Zhang, Hongzhi Zheng, Xiaoting Ma, Lina Su, Xiaoqing Gao, Zhiyong Tang, Yan Xu
Summary: This study presents a method for preparing materials with ultra-long CPRTP and controllable handedness using cellulose and silica, and demonstrates their potential in the development of anticounterfeiting optical labels.
ADVANCED OPTICAL MATERIALS
(2022)
Review
Chemistry, Multidisciplinary
Jiawei Lv, Xiaoqing Gao, Bing Han, Yanfei Zhu, Ke Hou, Zhiyong Tang
Summary: Controlled assembly of inorganic nanoparticles into higher-order structures with collective functionalities, particularly chiral superstructures, has attracted significant attention due to their unique chiroptical properties and potential applications. Various strategies have been developed to prepare self-assembled inorganic chiral superstructures based on the preference of building blocks and external factors. Compared to organic counterparts, these inorganic chiral superstructures exhibit superior optical activity.
NATURE REVIEWS CHEMISTRY
(2022)
Editorial Material
Chemistry, Multidisciplinary
Zhiyong Tang, Jin Zhang, Yue Zhang
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Xuekang Yang, Jiawei Lv, Jing Zhang, Tianxi Shen, Tingyang Xing, Fenglian Qi, Shaohua Ma, Xiaoqing Gao, Wei Zhang, Zhiyong Tang
Summary: This paper describes a new approach to obtain intense and tunable circularly polarized luminescence (CPL) by doping semiconductor quantum dots into inorganic chiral photonic crystals (CPCs). The sign, position, and intensity of CPL peaks can be precisely controlled by manipulating the photonic band gap of CPCs or the luminescence wavelength of quantum dots.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Multidisciplinary
Wang Wenyang, Liu Hanlin, Yang Caoyu, Fan Ting, Cui Chengqian, Lu Xiaoquan, Tang Zhiyong, Li Guodong
Summary: We demonstrate the regulation of Lewis acid sites through coordinating zirconium nodes in metal-organic frameworks with monocarboxylate modulators. The use of electron-withdrawing TFA as the modulator leads to significantly enhanced catalytic performance in the ring-opening reaction of epoxides with alcohols, thanks to the stronger Lewis acidity and more active zirconium sites induced by TFA.
CHEMICAL RESEARCH IN CHINESE UNIVERSITIES
(2022)
Article
Engineering, Chemical
Cuijing Liu, Junjun Hou, Jinlei Yang, Munan Fang, Zhiyong Tang, Lianshan Li, Haftu Gebrekiros Alemayehu
Summary: A composite membrane integrating highly porous 2D Al-MOF nanosheets into graphene oxide (GO) membrane is proposed, which enhances membrane stability and solvent permeability. The composite membrane exhibits high separation performance and structural stability, maintaining consistency over a long period of time.
JOURNAL OF MEMBRANE 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
Nanoscience & Nanotechnology
Jinlei Yang, Bin Tu, Guangjie Zhang, Pengchao Liu, Kui Hu, Jiarong Wang, Zhuang Yan, Zhiwei Huang, Munan Fang, Junjun Hou, Qiaojun Fang, Xiaohui Qiu, Lianshan Li, Zhiyong Tang
Summary: Osmotic power, or 'blue energy', is a vast and sustainable energy source produced by mixing solutions of different salt concentrations. This study demonstrates the potential application of covalent organic framework monolayer membranes with well-ordered pore arrangement in osmotic power generation, achieving low membrane resistance and high ion conductivity.
NATURE NANOTECHNOLOGY
(2022)
Article
Materials Science, Multidisciplinary
Jialin Cai, Jianye Yang, Xin Xie, Jie Ding, Leyan Liu, Wanyu Tian, Yushan Liu, Zhiyong Tang, Baozhong Liu, Siyu Lu
Summary: This study reports a cross-linked porous carbon-doped MoO2 (C-MoO2)-based catalyst for electrochemical hydrogen evolution reaction (HER). The presence of carbon atoms in C-MoO2 adjusts its electronic structure, and the loaded small Ru nanoparticles provide fast water dissociation rate and moderate H adsorption strength. The Ru/C-MoO2 catalyst exhibits low overpotential and excellent stability in a pH-universal environment.
ENERGY & ENVIRONMENTAL MATERIALS
(2023)
Review
Chemistry, Physical
Shengxian Shao, Chengqian Cui, Zhiyong Tang, Guodong Li
Summary: This review systematically summarizes recent advances in MOFs based catalysts for CO2 hydrogenation towards diverse products. It covers the synthesis strategies for different kinds of MOFs based catalysts, selective hydrogenation of CO2 towards CO and methane over various metal nanoparticles/MOFs composites, heterogenization and isolation of molecular catalysts by MOFs for producing formic acid, selective hydrogenation of CO2 towards methanol based on interface structures of Cu, Zn, and metal nodes of MOFs, the synergy between auxiliary sites and noble metal, and tandem catalytic systems of molecular catalysts and Lewis acid sites. The integration of multiple metal sites, promoters, and cocatalysts into MOFs for the selective hydrogenation of CO2 to C2+ products is also discussed. The stability of MOFs based catalysts for CO2 hydrogenation reaction is addressed, and the future perspectives for MOFs based catalysts for selective CO2 hydrogenation and mechanism research are proposed.
Article
Chemistry, Physical
Guoling Wu, Yaru Song, Qiang Zheng, Chang Long, Ting Fan, Zhongjie Yang, Xuewei Huang, Qun Li, Yali Sun, Lulu Zuo, Shengbin Lei, Zhiyong Tang
Summary: A system consisting of two tandem electrolyzers for converting CO2 to CO and CO to n-propanol, respectively, has been constructed. Precise voltage control over tandem electrolyzers enables efficient conversion of both CO2 to CO and CO to n-propanol, achieving high Faradaic efficiency and power conversion efficiency.
ADVANCED ENERGY MATERIALS
(2022)
