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Single metal atom anchored on porous boron nitride nanosheet for efficient collaborative urea electrosynthesis: A computational study 期刊论文
CHEMICAL ENGINEERING JOURNAL, 2023, 卷号: 451, 页码: 9
Authors:  Kong, Lingyi;  Jiao, Dongxu;  Wang, Zhongxu;  Liu, Yuejie;  Shang, Yongchen;  Yin, Lichang;  Cai, Qinghai;  Zhao, Jingxiang
Favorite  |  View/Download：27/0  |  Submit date：2023/05/09
Urea electrosynthesis  Porous boron nitride nanosheet  Single metal atom anchoring  Asymmetrical active sites  Density functional theory  
Accelerating CO2 reduction on novel double perovskite oxide with sulfur, carbon incorporation: Synergistic electronic and chemical engineering 期刊论文
CHEMICAL ENGINEERING JOURNAL, 2022, 卷号: 446, 页码: 11
Authors:  Raziq, Fazal;  Khan, Khakemin;  Ali, Sajjad;  Ali, Sharafat;  Xu, Hu;  Ali, Ijaz;  Zada, Amir;  Ismail, Pir Muhammad;  Ali, Asad;  Khan, Habib;  Wu, Xiaoqiang;  Kong, Qingquan;  Zahoor, Muhammad;  Xiao, Haiyan;  Zu, Xiaotao;  Li, Sean;  Qiao, Liang
Favorite  |  View/Download：71/0  |  Submit date：2022/07/14
CO 2 conversion  Chemical engineering  Electronic engineering  Novel double perovskite  Density functional theory  
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
Favorite  |  View/Download：64/0  |  Submit date：2022/07/01
Structural descriptor  Bandgap narrowing  Doping  Machine learning  Density functional theory  TiO2  
Tuning precise numbers of supported nickel clusters on graphdiyne for efficient CO2 electroreduction toward various multi-carbon products 期刊论文
JOURNAL OF ENERGY CHEMISTRY, 2022, 卷号: 69, 页码: 456-465
Authors:  Yang, Meiqi;  Wang, Zhongxu;  Jiao, Dongxu;  Tian, Yu;  Shang, Yongchen;  Yin, Lichang;  Cai, Qinghai;  Zhao, Jingxiang
Favorite  |  View/Download：50/0  |  Submit date：2022/09/16
CO2 reduction  Supported metal clusters  Graphdiyne  Multi-carbon products  Density functional theory  
Electron emission mechanism of scandium-tungsten cathodes 期刊论文
INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 2022, 卷号: 105, 页码: 5
Authors:  Cheng, Yin;  Sun, Yuan;  Zhou, Yizhou;  Wang, Shiyang;  Meng, Jie
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Thermoelectric materials  Crystal structure  Electronic structure  Density functional theory  First-principle calculations  
Atomic-Scale Design of Anode Materials for Alkali Metal (Li/Na/K)-Ion Batteries: Progress and Perspectives 期刊论文
ADVANCED ENERGY MATERIALS, 2022, 页码: 29
Authors:  Olsson, Emilia;  Yu, Jiale;  Zhang, Haiyan;  Cheng, Hui-Ming;  Cai, Qiong
Favorite  |  View/Download：59/0  |  Submit date：2022/07/14
anodes  density functional theory  lithium-ion batteries  materials design  molecular dynamics  potassium-ion batteries  sodium-ion batteries  
Efficient electrochemical reduction of CO to C-2 products on the transition metal and boron co-doped black phosphorene 期刊论文
CHINESE CHEMICAL LETTERS, 2022, 卷号: 33, 期号: 4, 页码: 2183-2187
Authors:  Kong, Lingyi;  Chen, Zhe;  Cai, Qinghai;  Yin, Lichang;  Zhao, Jingxiang
Favorite  |  View/Download：54/0  |  Submit date：2022/07/14
CO reduction  Electrocatalysis  Multi-carbon products  Density functional theory  2D black phosphorene  
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.
Favorite  |  View/Download：105/0  |  Submit date：2021/10/15
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
Favorite  |  View/Download：86/0  |  Submit date：2021/10/15
single-atom catalysts  doped and defective carbon  CO2 hydrogenation  formic acid  density functional theory