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An efficient scheme for accelerating the calculation of stacking fault energy in multi-principal element alloys 期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2024, 卷号: 175, 页码: 204-211
Authors:  Sun, Haoran;  Ding, Zhigang;  Sun, Hao;  Zhou, Junjun;  Ren, Ji-Chang;  Hu, Qingmiao;  Liu, Wei
Favorite  |  View/Download：19/0  |  Submit date：2024/01/08
Multi-principal element alloys  Stacking fault energy  Density functional theory  High-throughput calculation  
First-principles study on the electronic structure of Pb10-xCux(PO4)6O ( x=0, 1) 期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2024, 卷号: 171, 页码: 66-70
Authors:  Lai, Junwen;  Li, Jiangxu;  Liu, Peitao;  Sun, Yan;  Chen, Xing-Qiu
Favorite  |  View/Download：5/0  |  Submit date：2024/01/08
First-principles calculations  Density functional theory  Electronic structure  Superconductivity  Flat bands  Strongly correlated electrons  
Molecular dynamics simulation of the transformation of Fe-Co alloy by machine learning force field based on atomic cluster expansion 期刊论文
CHEMICAL PHYSICS LETTERS, 2023, 卷号: 826, 页码: 6
Authors:  Li, Yongle;  Xu, Feng;  Hou, Long;  Sun, Luchao;  Su, Haijun;  Li, Xi;  Ren, Wei
Favorite  |  View/Download：15/0  |  Submit date：2024/01/07
Molecular dynamics  Atomic cluster expansion  Fe-Co Alloy  Density functional theory  Phase transition  Force field  
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：72/0  |  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：133/0  |  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：113/0  |  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：90/0  |  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
Favorite  |  View/Download：92/0  |  Submit date：2022/07/14
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：101/0  |  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：94/0  |  Submit date：2022/07/14
CO reduction  Electrocatalysis  Multi-carbon products  Density functional theory  2D black phosphorene