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Cl-induced passivity breakdown in alpha-Fe2O3 (0001), alpha-Cr2O3 (0001), and their interface: A DFT study 期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2022, 卷号: 129, 页码: 70-78
Authors:  Yin, Xiaoran;  Wang, Haitao;  Han, En-Hou
Favorite  |  View/Download:13/0  |  Submit date:2022/07/14
Hematite  Chromia  DFT plus U  Interface  Cl-induced depassivation  
Identify fine microstructure of multifarious iron oxides via O K-edge EELS spectra 期刊论文
CHINESE CHEMICAL LETTERS, 2022, 卷号: 33, 期号: 9, 页码: 4375-4379
Authors:  Chen, Junnan;  Li, Yujie;  Lu, Ming;  Niu, Yiming;  Zhang, Bingsen
Favorite  |  View/Download:10/0  |  Submit date:2022/09/16
EELS  ELNES  EXELFS  Transition metal oxides  DFT  Wavelet analyze  
Alloying Effect on the Stability of Ti5Si3 from First-Principles Study 期刊论文
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2022, 页码: 8
Authors:  Cao, Shuo;  Li, Yang;  Zhang, Lian-Ji;  Yang, Yan-Ting;  Liu, Jian-Rong;  Yang, Rui;  Hu, Qing-Miao
Favorite  |  View/Download:9/0  |  Submit date:2022/07/01
alloying  creep resistance  DFT  enthalpy of solution  Ti5Si3  
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
Authors:  Wang, Shiqi;  Huo, Wenyi;  Fang, Feng;  Xie, Zonghan;  Shang, Jian Ku;  Jiang, Jianqing
Favorite  |  View/Download:76/0  |  Submit date:2022/01/27
High entropy alloy  Catalysts  Oxygen evolution reaction  FTACV test  In-situ Raman spectra  DFT calculations  
Probing the reaction mechanism of acetylene hydrochlorination on metal-free doped boron nitride: Decisive role of carbon dopant 期刊论文
APPLIED SURFACE SCIENCE, 2021, 卷号: 566, 页码: 7
Authors:  Si, Chaowei;  Lian, Zan;  Yang, Min;  Li, Bo
Favorite  |  View/Download:38/0  |  Submit date:2021/11/22
Metal-free catalysis  Boron Nitride  DFT  Acetylene hydroclorination  Carbon doping  
Single Au atom supported defect mediated boron nitride monolayer as an efficient catalyst for acetylene hydrochlorination: A first principles study 期刊论文
MOLECULAR CATALYSIS, 2021, 卷号: 511, 页码: 9
Authors:  Ali, Sajjad;  Haneef, Muhammad;  Akbar, Jehan;  Ullah, Izaz;  Ullah, Sami;  Samad, Abdus
Favorite  |  View/Download:21/0  |  Submit date:2021/11/22
Defects  hexagonal boron nitride  single Au catalyst  acetylene hydrochlorination  DFT  
Sour corrosion of C1018 carbon steel and its inhibition by 1-benzylimidazole: electrochemical, SEM, FTIR and computational assessment 期刊论文
JOURNAL OF ADHESION SCIENCE AND TECHNOLOGY, 2021, 页码: 21
Authors:  Onyeachu, Ikenna B.;  Njoku, Demian, I;  Kaya, Savas;  El Ibrahimi, Brahim;  Nnadozie, C. Fortee
Favorite  |  View/Download:30/0  |  Submit date:2021/10/15
Sour corrosion  carbon steel  imidazole  DFT  EIS  FTIR  
Structural and Electronic Properties of (HfH2)(n) (n=5-30) Clusters: Theoretical Investigation 期刊论文
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 2021, 卷号: 128, 页码: 9
Authors:  Soomro, Irfan Ali;  Lv, Na;  Lakhan, Muhammad Nazim;  Shar, Altaf Hussain;  Ahmed, Mukhtiar;  Huang, Shiping
Favorite  |  View/Download:33/0  |  Submit date:2021/10/15
DFT  Structural properties  Electronic properties  Metallic hydrides  HfH2 duster  
Revealing nature of active site and reaction mechanism of supported chromium oxide catalyst in propane direct dehydrogenation 期刊论文
MOLECULAR CATALYSIS, 2021, 卷号: 505, 页码: 8
Authors:  Sun, XiaoYing;  Xue, JiaHui;  Ren, Yu;  Li, XinYu;  Zhou, LiJing;  Li, Bo;  Zhao, Zhen
Favorite  |  View/Download:29/0  |  Submit date:2021/10/15
DFT  Chromium oxide  Support  Propane dehydrogenation  
Boosting electrocatalytic activity for CO2 reduction on nitrogen-doped carbon catalysts by co-doping with phosphorus 期刊论文
JOURNAL OF ENERGY CHEMISTRY, 2021, 卷号: 54, 页码: 143-150
Authors:  Chen, Shuo;  Liu, Tianfu;  Olanrele, Samson O.;  Lian, Zan;  Si, Chaowei;  Chen, Zhimin;  Li, Bo
Favorite  |  View/Download:54/0  |  Submit date:2021/03/15
Metal-free catalyst  CO2 reduction  Co-doping, DFT