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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:37/0  |  Submit date:2022/07/14
Hematite  Chromia  DFT plus U  Interface  Cl-induced depassivation  
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:34/0  |  Submit date:2022/07/14
CO 2 conversion  Chemical engineering  Electronic engineering  Novel double perovskite  Density functional theory  
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
Favorite  |  View/Download:15/0  |  Submit date:2022/09/16
Ab Initio molecular dynamics (AIMD)  Si-doped h-BN  Ceramic matrix composites (CMCs)  Interphase  
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
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Structural descriptor  Bandgap narrowing  Doping  Machine learning  Density functional theory  TiO2  
First-principles study of the structural, electronic, dynamical, and mechanical properties of Pd-Nb binary systems 期刊论文
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 2022, 卷号: 78, 页码: 12
Authors:  Liu, Mingfeng;  Wang, Lei;  Wang, Jiantao;  Zhu, Heyu;  Ma, Hui;  Wei, Yan;  Zhang, Aimin;  Chen, Li;  Liu, Peitao;  Chen, Xing-Qiu
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First-principles calculations  Variable-composition evolutionary structure search  Pd-Nb binary system  Intermetallics  Electronic structures  Elastic properties  
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  
Carbon-Shielded Single-Atom Alloy Material Family for Multi-Functional Electrocatalysis 期刊论文
ADVANCED FUNCTIONAL MATERIALS, 2022, 页码: 11
Authors:  Tong, Yueyu;  Liu, Jiaxin;  Wang, Liqun;  Su, Bing-Jian;  Wu, Kuang-Hsu;  Juang, Jenh-Yih;  Hou, Feng;  Yin, Lichang;  Dou, Shi Xue;  Liu, Jian;  Liang, Ji
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multifunctional electrocatalysts  oxygen reduction reactions  remote manipulations  single atom alloys  water splitting  
Benignly-fabricated supramolecular poly(amidoxime)-alginate-poly(acrylic acid) beads synergistically enhance uranyl capture from seawater 期刊论文
CHEMICAL ENGINEERING JOURNAL, 2022, 卷号: 441, 页码: 12
Authors:  Ahmad, Zia;  Li, Yun;  Ali, Sajjad;  Yang, Jiajia;  Jan, Faheem;  Fan, Yun;  Gou, Xiaoyi;  Sun, Qingye;  Chen, Jiping
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Amidoxime  Carboxyl  Supramolecular synergistic  Uranium Extraction  Seawater  
In situ neutron diffraction unravels deformation mechanisms of a strong and ductile FeCrNi medium entropy alloy 期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2022, 卷号: 116, 页码: 103-120
Authors:  Tang, L.;  Jiang, F. Q.;  Wrobel, J. S.;  Liu, B.;  Kabra, S.;  Duan, R. X.;  Luan, J. H.;  Jiao, Z. B.;  Attallah, M. M.;  Nguyen-Manh, D.;  Cai, B.
Favorite  |  View/Download:31/0  |  Submit date:2022/07/01
Medium entropy alloy  Multi-component alloy  Cryogenic temperature  Neutron diffraction  
Direct Atomic Observation of Reversible Orientation Switch in Monoatomic-Layered Gold Membrane Conducted by Dynamic Vortex 期刊论文
ACS APPLIED MATERIALS & INTERFACES, 2022, 页码: 8
Authors:  Chen, Chunjin;  Wang, Xuelu;  Hao, Shuhui;  Du, Kui
Favorite  |  View/Download:13/0  |  Submit date:2022/09/16
reversible switch  spin splitting dynamic vortex  TEM  AIMD