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Accurate structural descriptor enabled screening for nitrogen and oxygen vacancy codoped TiO2 with a large bandgap narrowing 期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2022, 卷号: 122, 页码: 84-90
Authors:  Zhang, Kangyu;  Yin, Lichang;  Liu, Gang;  Cheng, Hui-Ming
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Structural descriptor  Bandgap narrowing  Doping  Machine learning  Density functional theory  TiO2  
Achieving efficient N-2 electrochemical reduction by stabilizing the N2H* intermediate with the frustrated Lewis pairs 期刊论文
JOURNAL OF ENERGY CHEMISTRY, 2022, 卷号: 66, 页码: 628-634
Authors:  Chen, Zhe;  Zhao, Jingxiang;  Jiao, Yan;  Wang, Tao;  Yin, Lichang
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Nitrogen reduction  Electrocatalysis  Intermediate stabilization strategy  Density functional theory  
Synergistic effect of solute and strain on the electrochemical degradation in representative Zn-based and Mg-based alloys 期刊论文
CORROSION SCIENCE, 2021, 卷号: 188, 页码: 12
Authors:  Wei, B.;  Legut, D.;  Sun, S.;  Wang, H. T.;  Shi, Z. Z.;  Zhang, H. J.;  Zhang, R. F.
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Zinc alloys  Magnesium alloys  Corrosion  Mechanochemistry  Density functional theory  
Stability and Catalytic Performance of Single-Atom Catalysts Supported on Doped and Defective Graphene for CO2 Hydrogenation to Formic Acid: A First-Principles Study 期刊论文
ACS APPLIED NANO MATERIALS, 2021, 卷号: 4, 期号: 7, 页码: 6893-6902
Authors:  Ali, Sajjad;  Iqbal, Rashid;  Khan, Azim;  Rehman, Shafiq Ur;  Haneef, Muhammad;  Yin, Lichang
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single-atom catalysts  doped and defective carbon  CO2 hydrogenation  formic acid  density functional theory  
Density Functional Theory Study of a Graphdiyne-Supported Single Au Atom Catalyst for Highly Efficient Acetylene Hydrochlorination 期刊论文
ACS APPLIED NANO MATERIALS, 2021, 卷号: 4, 期号: 6, 页码: 6152-6159
Authors:  Ali, Sajjad;  Lian, Zan;  Li, Bo
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single-atom catalyst  graphdiyne  acetylene hydrochlorination  reaction mechanism  density functional theory  
Alloying design strategy for biodegradable zinc alloys based on first-principles study of solid solution strengthening 期刊论文
MATERIALS & DESIGN, 2021, 卷号: 204, 页码: 11
Authors:  Chen, Chun;  Fan, Shihao;  Niu, Jialin;  Huang, Hua;  Jin, Zhaohui;  Kong, Lingti;  Zhu, Donghui;  Yuan, Guangyin
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Biodegradable Zn-based alloys  Solid solution strengthening  Density functional theory  Mechanical properties  
Highly Dispersive Cerium Atoms on Carbon Nanowires as Oxygen Reduction Reaction Electrocatalysts for Zn-Air Batteries 期刊论文
NANO LETTERS, 2021, 卷号: 21, 期号: 10, 页码: 4508-4515
Authors:  Li, Jin-Cheng;  Qin, Xueping;  Xiao, Fei;  Liang, Caihong;  Xu, Mingjie;  Meng, Yu;  Sarnello, Erik;  Fang, Lingzhe;  Li, Tao;  Ding, Shichao;  Lyu, Zhaoyuan;  Zhu, Shangqian;  Pan, Xiaoqing;  Hou, Peng-Xiang;  Liu, Chang;  Lin, Yuehe;  Shao, Minhua
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Single-atom catalyst  Ce-N-C  density functional theory  oxygen reduction  Zn-air battery  
The mechanism of theta- to alpha-Al2O3 phase transformation 期刊论文
JOURNAL OF ALLOYS AND COMPOUNDS, 2021, 卷号: 863, 页码: 5
Authors:  Huang, Yuanchao;  Peng, Xiao;  Chen, Xing-Qiu
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Aluminum oxide  Density functional theory  Synchro-shear phase transformation model  Alumina  Phase transformation  First-principles calculations  
The mechanism of theta- to alpha-Al2O3 phase transformation 期刊论文
JOURNAL OF ALLOYS AND COMPOUNDS, 2021, 卷号: 863, 页码: 5
Authors:  Huang, Yuanchao;  Peng, Xiao;  Chen, Xing-Qiu
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Aluminum oxide  Density functional theory  Synchro-shear phase transformation model  Alumina  Phase transformation  First-principles calculations  
A Highly Efficient Fe-N-C Electrocatalyst with Atomically Dispersed FeN4 Sites for the Oxygen Reduction Reaction 期刊论文
CHEMCATCHEM, 2021, 页码: 9
Authors:  Jin, Xinxin;  Xie, Yan;  Fu, Junhong;  Zhao, Chaoyue;  Xu, Yinghao;  Lv, Yang;  Zhang, Bingsen;  Sun, Keju;  Si, Rui;  Huang, Jiahui
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Single atom electrocatalyst  N-doped carbon  Porous structure  Oxygen reduction reaction  Density functional theory calculations