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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
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Hematite  Chromia  DFT plus U  Interface  Cl-induced depassivation  
Theoretical design of BAs/WX2 (X = S, Se) heterostructures for high-performance photovoltaic applications from DFT calculations 期刊论文
APPLIED SURFACE SCIENCE, 2022, 卷号: 599, 页码: 11
Authors:  Guan, Yue;  Li, Xiaodan;  Hu, Qingmiao;  Zhao, Dandan;  Zhang, Lin
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First principle calculations  2D materials  Heterojunction  Electronic structure  Electric field  Photovoltaic applications  
Theoretical prediction on structure evolution and optimal properties of silicon modified hexagonal boron nitride as interphase in SiCf/SiC composite 期刊论文
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 2022, 卷号: 42, 期号: 13, 页码: 5323-5333
Authors:  Zhang, Siyan;  Liu, Mei;  Luo, Yixiu;  Sun, Luchao;  Wang, Jiemin;  Wang, Jingyang
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Ab Initio molecular dynamics (AIMD)  Si-doped h-BN  Ceramic matrix composites (CMCs)  Interphase  
Strong electronic interaction of indium oxide with palladium single atoms induced by quenching toward enhanced hydrogenation of nitrobenzene 期刊论文
APPLIED CATALYSIS B-ENVIRONMENTAL, 2022, 卷号: 313, 页码: 9
Authors:  Li, Zhijun;  Zhang, Mingyang;  Dong, Xiuli;  Ji, Siqi;  Zhang, Lili;  Leng, Leipeng;  Li, Honghong;  Horton, J. Hugh;  Xu, Qian;  Zhu, Junfa
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Single atom catalysis  Palladium  Indium oxide  Hydrogenation of nitrobenzene  Catalytic activity  
Schottky heterojunction-assisted photocatalytic hydrogen evolution by ZnIn2S4/Co3S4 hollow leaves derived from Co-ZIF-L 期刊论文
APPLIED ORGANOMETALLIC CHEMISTRY, 2022, 页码: 13
Authors:  Song, Huihui;  Sun, Zhongqiao;  Chai, Ning;  Han, Yide;  Xu, Yan;  Meng, Hao;  Sun, Ting;  Zhang, Bingsen;  Zhang, Xia
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Co3S4 hollow leaves  hierarchical hollow heterostructure  photocatalytic hydrogen evolution  Schottky junction  ZnIn2S4  
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
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EELS  ELNES  EXELFS  Transition metal oxides  DFT  Wavelet analyze  

Optimizing the electronic spin state and delocalized electron of NiCo2(OH)(x)/MXene composite by interface engineering and plasma boosting oxygen evolution reaction

 期刊论文
JOURNAL OF ENERGY CHEMISTRY, 2022, 卷号: 71, 页码: 129-140
Authors:  Xu, Jingyao;  Zhong, Xia;  Wu, Xiaofeng;  Wang, Ying;  Feng, Shouhua
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Transition metal compounds  

Electronic state control of surface/interface

  Electron spin state  Delocalized electron  Electrocatalytic material  
Screening for shape memory alloys with narrow thermal hysteresis using combined XGBoost and DFT calculation 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2022, 卷号: 211, 页码: 7
Authors:  Tian, Xiaohua;  Zhou, Liwen;  Zhang, Kun;  Zhao, Qiu;  Li, Hongxing;  Shi, Dingding;  Ma, Tianyou;  Wang, Cheng;  Wen, Qinlong;  Tan, Changlong
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Thermal hysteresis  NiTi shape memory alloys  Machine learning  XGBoost  First-principles calculations  
Solid supported ruthenium catalyst for growing single-walled carbon nanotubes with narrow chirality distribution 期刊论文
CARBON, 2022, 卷号: 193, 页码: 35-41
Authors:  Zhang, Xueting;  Qian, Liu;  Yao, Xiaojing;  Zhang, Lili;  Wu, Qianru;  Li, Dong;  Ma, Chen;  Zhao, Nan;  Xin, Liantao;  Liu, Chang;  Zhang, Xiuyun;  Zhang, Jin;  He, Maoshuai
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Single-walled carbon nanotubes  Ruthenium catalyst  Selective growth  Chemical vapor deposition  
Surface Oxygen Vacancies Confined by Ferroelectric Polarization for Tunable CO Oxidation Kinetics 期刊论文
ADVANCED MATERIALS, 2022, 页码: 9
Authors:  Ren, Zhaohui;  Ruan, Luoyuan;  Yin, Lichang;  Akkiraju, Karthik;  Giordano, Livia;  Liu, Zhongran;  Li, Shi;  Ye, Zixing;  Li, Songda;  Yang, Hangsheng;  Wang, Yong;  Tian, He;  Liu, Gang;  Shao-Horn, Yang;  Han, Gaorong
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ferroelectrics  polarization screening  surface oxygen vacancies  tunable oxidation reaction