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Water adsorption on ferroelectric PbTiO3 (001) surface: A density functional theory study 期刊论文
JOURNAL OF COLLOID AND INTERFACE SCIENCE, 2025, 卷号: 678, 页码: 984-991
作者:  Ali, Ijaz;  Liu, Jian-An;  Yin, Li-Chang;  Wang, Lianzhou;  Liu, Gang
收藏  |  浏览/下载：3/0  |  提交时间：2025/04/27
Water adsorption  Ferroelectric photocatalyst  Oxygen vacancy  DFT calculations  AIMD  PbTiO3  
Water adsorption on ferroelectric PbTiO3 (001) surface: A density functional theory study 期刊论文
JOURNAL OF COLLOID AND INTERFACE SCIENCE, 2025, 卷号: 678, 页码: 984-991
作者:  Ali, Ijaz;  Liu, Jian-An;  Yin, Li-Chang;  Wang, Lianzhou;  Liu, Gang
收藏  |  浏览/下载：3/0  |  提交时间：2025/04/27
Water adsorption  Ferroelectric photocatalyst  Oxygen vacancy  DFT calculations  AIMD  PbTiO3  
Water adsorption on ferroelectric PbTiO3 (001) surface: A density functional theory study 期刊论文
JOURNAL OF COLLOID AND INTERFACE SCIENCE, 2025, 卷号: 678, 页码: 984-991
作者:  Ali, Ijaz;  Liu, Jian-An;  Yin, Li-Chang;  Wang, Lianzhou;  Liu, Gang
收藏  |  浏览/下载：1/0  |  提交时间：2025/04/27
Water adsorption  Ferroelectric photocatalyst  Oxygen vacancy  DFT calculations  AIMD  PbTiO3  
Origin of the distinct site occupations of H atom in hcp Ti and Zr/Hf 期刊论文
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2024, 卷号: 91, 页码: 933-941
作者:  Yang, Fan-Xi;  Zhu, Yi-Fei;  Cao, Shuo;  Wang, Chao-Ming;  Ma, Ying-Jie;  Yang, Rui;  Hu, Qing-Miao
收藏  |  浏览/下载：1/0  |  提交时间：2025/04/27
hcp metals  Hydrogen embrittlement  Hydrogen storage  DFT calculations  Site occupation of H  
Universal Enhancement Effect of Nonlinear Optical Response from Band Hybridization 期刊论文
ADVANCED OPTICAL MATERIALS, 2024, 页码: 8
作者:  Lai, Junwen;  Zhan, Jie;  Liu, Peitao;  Shirakawa, Tomonori;  Seiji, Yunoki;  Chen, Xing-Qiu;  Sun, Yan
收藏  |  浏览/下载：1/0  |  提交时间：2025/04/27
band inversion  bulk photovoltaic effect  DFT calculations  shift current  
Identifying atomically thin isolated-band channels for intrinsic steep-slope transistors by high-throughput study 期刊论文
SCIENCE BULLETIN, 2024, 卷号: 69, 期号: 10, 页码: 1427-1436
作者:  Qu, Hengze;  Zhang, Shengli;  Cao, Jiang;  Wu, Zhenhua;  Chai, Yang;  Li, Weisheng;  Li, Lain-Jong;  Ren, Wencai;  Wang, Xinran;  Zeng, Haibo
收藏  |  浏览/下载：2/0  |  提交时间：2025/04/27
2D materials  Electronic band structures  Transport properties  Steep-slope transistors  DFT-NEGF calculations  
Van der Waals Transition Metal Carbo-Chalcogenides: Theoretical Screening and Charge Storage 期刊论文
SMALL, 2024, 页码: 8
作者:  Hu, Tao;  Wang, Mengting;  Cai, Chenlin;  Cheng, Renfei;  Wang, Junchao;  Guo, Chunxian;  Ren, Lijun;  Li, Chang Ming;  Wang, Xiaohui
收藏  |  浏览/下载：3/0  |  提交时间：2025/04/27
DFT calculations  rechargeable ion battery  stability  transition metal carbo-chalcogenide  van der Waals solid  
Unraveling the molecular structure, spectroscopic properties, and antioxidant activities of new 2,4-dinitrophenylhydrazone derivatives through a comprehensive investigation 期刊论文
ARABIAN JOURNAL OF CHEMISTRY, 2023, 卷号: 16, 期号: 11, 页码: 13
作者:  Riaz, Muhammad;  Jan, Faheem;  Khan, Azim;  Ullah, A.;  Haq, Hameed.;  AlAsmari, Abdullah F.;  Alharbi, Metab;  Alasmari, Fawaz;  MominKhan
收藏  |  浏览/下载：8/0  |  提交时间：2024/01/07
Schiff bases  Synthesis  Antioxidant activities  DFT Calculations  Spectroscopic properties  
High entropy alloy/C nanoparticles derived from polymetallic MOF as promising electrocatalysts for alkaline oxygen evolution reaction 期刊论文
CHEMICAL ENGINEERING JOURNAL, 2022, 卷号: 429, 页码: 11
作者:  Wang, Shiqi;  Huo, Wenyi;  Fang, Feng;  Xie, Zonghan;  Shang, Jian Ku;  Jiang, Jianqing
收藏  |  浏览/下载：190/0  |  提交时间：2022/01/27
High entropy alloy  Catalysts  Oxygen evolution reaction  FTACV test  In-situ Raman spectra  DFT calculations  
A novel metal-free photocatalyst polyphenylene sulfide: Synthesis, characterization and performance evaluation 期刊论文
APPLIED CATALYSIS B-ENVIRONMENTAL, 2020, 卷号: 274, 页码: 10
作者:  Fan, You;  Ben, Haijie;  Li, Longfeng;  Meng, Sugang;  Zhang, Sujuan;  Zheng, Xiuzhen;  Zhang, Jinfeng;  Yin, Lichang;  Chen, Shifu
收藏  |  浏览/下载：155/0  |  提交时间：2021/02/02
Photocatalysis  Polyphenylene sulfide  Polarization-induced electric field  Spatial charge separation  DFT calculations