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Frustrated Lewis pairs photocatalyst for visible light-driven reduction of CO to multi-carbon chemicals 期刊论文
NANOSCALE, 2019, 卷号: 11, 期号: 43, 页码: 20777-20784
Authors:  Chen, Zhe;  Zhao, Jia;  Zhao, Jingxiang;  Chen, Zhongfang;  Yin, Lichang
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First-principles study of dopant stability and related optical properties in CdSiP2 crystal 期刊论文
JOURNAL OF ALLOYS AND COMPOUNDS, 2019, 卷号: 802, 页码: 310-317
Authors:  Wang, Ci;  Zhang, Jian;  Hu, Qingmiao;  Tao, Xutang
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First-principles calculations  CdSiP2  Doping defects  Formation energy  Optical property  
Monometallic nanoporous nickel with high catalytic performance towards hydrazine electro-conversion and its DFT calculations 期刊论文
ELECTROCHIMICA ACTA, 2019, 卷号: 317, 页码: 449-458
Authors:  Luo, Bing;  Wu, Tongwei;  Zhang, Lili;  Diao, Fangyuan;  Zhang, Yanning;  Ci, Lijie;  Ulstrup, Jens;  Zhang, Jingdong;  Si, Pengchao
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Nanoporous nickel  Magnetron sputtering  Dealloying  Hydrazine conversion  Density functional theory (DFT)  
Competitive adsorption on single-atom catalysts: Mechanistic insights into the aerobic oxidation of alcohols over Co-N-C 期刊论文
JOURNAL OF CATALYSIS, 2019, 卷号: 377, 页码: 283-292
Authors:  Huang, Kuntao;  Fu, Hongquan;  Shi, Wen;  Wang, Hongjuan;  Cao, Yonghai;  Yang, Guangxing;  Peng, Feng;  Wang, Qiang;  Liu, Zhigang;  Zhang, Bingsen;  Yu, Hao
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Co-N-C  Single-atom catalyst  Benzyl alcohol oxidation  Kinetics  DFT calculation  
Hydrogen storage properties of Li-decorated B2S monolayers: A DFT study 期刊论文
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2019, 卷号: 44, 期号: 31, 页码: 16803-16810
Authors:  Liu, Zhiyang;  Liu, Shi;  Er, Suleyman
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DFT  2D materials  B2S  Li  Molecular hydrogen storage  
B-terminated (111) polar surfaces of BP and BAs: promising metal-free electrocatalysts with large reaction regions for nitrogen fixation 期刊论文
JOURNAL OF MATERIALS CHEMISTRY A, 2019, 卷号: 7, 期号: 21, 页码: 13284-13292
Authors:  Chen, Zhe;  Zhao, Jingxiang;  Yin, Lichang;  Chen, Zhongfang
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High-throughput modeling of atomic diffusion migration energy barrier of fcc metals 期刊论文
PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL, 2019, 卷号: 29, 期号: 3, 页码: 341-348
Authors:  Feng, Yuchao;  Liu, Min;  Shi, Yongpeng;  Ma, Hui;  Li, Dianzhong;  Li, Yiyi;  Lu, Lei;  Chen, Xingqiu
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Coordination-controlled single-atom tungsten as a non-3d-metal oxygen reduction reaction electrocatalyst with ultrahigh mass activity 期刊论文
NANO ENERGY, 2019, 卷号: 60, 页码: 394-403
Authors:  Chen, Zhigang;  Gong, Wenbin;  Liu, Zhibo;  Cong, Shan;  Zheng, Zuhui;  Wang, Zhen;  Zhang, Wei;  Ma, Jingyuan;  Yu, Haisheng;  Li, Guihang;  Lu, Weibang;  Ren, Wencai;  Zhao, Zhigang
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Metal-nitrogen-carbon catalysts  Single-atom tungsten  Electrocatalytic oxygen reduction  Coordination environment  
Electronic interaction between single Pt atom and vacancies on boron nitride nanosheets and its influence on the catalytic performance in the direct dehydrogenation of propane 期刊论文
CHINESE JOURNAL OF CATALYSIS, 2019, 卷号: 40, 期号: 6, 页码: 819-825
Authors:  Sun, Xiaoying;  Liu, Meijun;  Huang, Yaoyao;  Li, Bo;  Zhao, Zhen
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Propane  Direct dehydrogenation  Platinum  Boron nitride  Single atom catalysis  Density functional theory  Electronic metel-support interaction  
Screening of active center and reactivity descriptor in acetylene hydrochlorination on metal-free doped carbon catalysts from first principle calculations 期刊论文
APPLIED SURFACE SCIENCE, 2019, 卷号: 478, 页码: 574-580
Authors:  Ali, Sajjad;  Qiu, YiYang;  Lian, Zan;  Olanrele, Samson;  Lan, GuoJun;  Li, Ying;  Su, Dang Sheng;  Li, Bo
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Metal free catalyst  Dopants  Acetylene hydrochlorination  Density functional theory