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Electrochemical reduction of CO2 on single-atom catalysts anchored on N-terminated TiN (111): Low overpotential and high selectivity Journal article
Applied Surface Science, 2022,Volume: 602
Authors:  Wu, Rucheng;  Liu, Di;  Geng, Jiazhong;  Bai, Haoyun;  Li, Feifei;  Zhou, Pengfei;  Pan, Hui
Favorite |  | TC[WOS]:0 TC[Scopus]:0 | Submit date:2022/08/02
Density-functional-theory Calculations  Electrochemical Co2 Reduction Reaction (e-Co2rr)  N-terminated Tin  Single-atom Catalysts (Sacs)  
AN ORTHOGONALIZATION-FREE PARALLELIZABLEFRAMEWORK FOR ALL-ELECTRON CALCULATIONS INDENSITY FUNCTIONAL THEORY Journal article
SIAM Journal on Scientific Computing, 2022,Volume: 44,Issue: 3,Page: B723-B745
Authors:  Bin Gao;  Guanghui HU;  Yang Kuang;  Xin Liu
Favorite |  | TC[WOS]:2 TC[Scopus]:2 | Submit date:2022/08/30
Density Functional Theory  All-electron Calculations  Total Energy Minimization  Orthogonalization-free  Scalability  
AN ORTHOGONALIZATION-FREE PARALLELIZABLE FRAMEWORK FOR ALL-ELECTRON CALCULATIONS IN DENSITY FUNCTIONAL THEORY Journal article
SIAM Journal on Scientific Computing, 2022,Volume: 44,Issue: 3,Page: B723-B745
Authors:  Gao, Bin;  Hu, Guanghui;  Kuang, Yang;  Liu, Xin
Favorite |  | TC[WOS]:2 TC[Scopus]:2 | Submit date:2022/08/05
all-electron calculations  density functional theory  orthogonalization-free  scalability  total energy minimization  
Computational Screening of Single Atoms Anchored on Defective Mo2CO2 MXene Nanosheet as Efficient Electrocatalysts for the Synthesis of Ammonia Journal article
Advanced Engineering Materials, 2021,Volume: 23,Issue: 10,Page: 2100405
Authors:  Wang, Shuo;  Li, Lei;  Hui, K.S.;  Bin, Feng;  Zhou, Wei;  Fan, Xi;  Zalnezhad, E.;  Li, Jing;  Hui, Kwun Nam
Favorite |  | TC[WOS]:6 TC[Scopus]:7 | Submit date:2021/09/10
Density Functional Theory Calculations  Electrocatalysis  Mxene  Nitrogen Reduction Reaction  Single-atom Catalysts  
New insight into the effect of fluorine doping and oxygen vacancies on electrochemical performance of Co 2 MnO 4 for flexible quasi-solid-state asymmetric supercapacitors Journal article
Energy Storage Materials, 2019,Volume: 22,Page: 384-396
Authors:  Shude Liu;  Ying Yin;  Dixing Ni;  Kwan San Hui;  Ming Ma;  Sewon Park;  Kwun Nam Hui;  Chu-Ying Ouyang;  Seong Chan Jun
Favorite |  | TC[WOS]:137 TC[Scopus]:144 | Submit date:2019/04/08
Co2mno4  Density Functional Theory Calculations  Flexible Quasi-solid-state Asymmetric Supercapacitor  Fluorine Doping  Oxygen Vacancies  
Polyoxometalate-Derived Hexagonal Molybdenum Nitrides (MXenes) Supported by Boron, Nitrogen Codoped Carbon Nanotubes for Efficient Electrochemical Hydrogen Evolution from Seawater Journal article
Advanced Functional Materials, 2019,Volume: 29,Issue: 8
Authors:  Jun Miao;  Zhongling Lang;  Xinyu Zhang;  Weiguang Kong;  Ouwen Peng;  Ye Yang;  Shuangpeng Wang;  Jiaji Cheng;  Tingchao He;  Abbas Amini;  Qingyin Wu;  Zhiping Zheng;  Zikang Tang;  Chun Cheng
Favorite |  | TC[WOS]:64 TC[Scopus]:78 | Submit date:2019/04/08
Density Functional Theory Calculations  Doped Carbon Nanotubes  Hydrogen Evolution Reaction  Mxenes  Polyoxometalate