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Unravelling the Reaction Mechanisms of N2 Fixation on Molybdenum Nitride: A Full DFT Study from the Pristine Surface to Heteroatom Anchoring Journal article
ChemSusChem, 2021,Volume: 14,Issue: 16,Page: 3257-3266
Authors:  Kong, Youchao;  He, Tianwei;  Puente Santiago, Alain R.;  Liu, Dong;  Du, Aijun;  Wang, Shuangpeng;  Pan, Hui
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density functional theory  electrocatalysis  electrochemical nitrogen reduction  nitrogen fixation  transition metal nitrides  
Insights into vitamin B3, B6 and C as inhibitor of steel reinforcement: A DFT + U study Journal article
Construction and Building Materials, 2021,Volume: 294
Authors:  Zhang, Yue;  Xu, Qingqing;  Sun, Ming;  Xiong, Chuansheng;  Wang, Pan;  Chen, Zheng;  Sun, Guoxing;  Guan, Jing;  Ding, Zhiheng;  Li, Mengmeng;  Hou, Dongshuai
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Adsorption  Corrosion inhibitor  DFT  Vitamin B3  Vitamin B6  Vitamin C  
Ab initiodesign of a new family of 2D materials: transition metal carbon nitrogen compounds (MCNs) Journal article
Journal of Materials Chemistry C, 2021,Volume: 9,Issue: 14,Page: 4748-4756
Authors:  Geng, Jiazhong;  An, Keyu;  Chan, Iat Neng;  Ai, Haoqiang;  Lo, Kin Ho;  Ng, Kar Wei;  Kawazoe, Yoshiyuki;  Pan, Hui
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Mechanistic insights into NO‒H2 reaction over Pt/boron-doped graphene catalyst Journal article
Journal of Hazardous Materials, 2021,Volume: 406
Authors:  Yao,Zhenhua;  Li,Lei;  Liu,Xuguang;  Hui,Kwun Nam;  Shi,Ling;  Zhou,Furong;  Hu,Maocong;  Hui,K. S.
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Dft Study  Graphene-based Catalysis  Kinetic Modeling  Langmuir−hinshelwood Dual-site Mechanism  No Abatement  
Boosting Zn-ion storage capability of self-standing Zn-doped Co3O4 nanowire array as advanced cathodes for high-performance wearable aqueous rechargeable Co//Zn batteries Journal article
Nano Research, 2021,Volume: 14,Issue: 1,Page: 91-99
Authors:  Li, Qiulong;  Zhang, Qichong;  Zhou, Zhengyu;  Gong, Wenbin;  Liu, Chenglong;  Feng, Yongbao;  Hong, Guo;  Yao, Yagang
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aqueous rechargeable Co//Zn battery  fiber-shaped  high-capacity  high-rate  Zn-doped Co3O4  
Disclosing the microscopic mechanism and adsorption properties of CO2capture in: N -isopropylethylenediamine appended M2(dobpdc) series Journal article
Physical Chemistry Chemical Physics, 2020,Volume: 22,Issue: 42,Page: 24614-24623
Authors:  Hui Zhang;  Li-Ming Yang;  Hui Pan;  Eric Ganz
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Atomistic level mechanism of CO2 adsorption in n-ethylethylenediamine-functionalized M2(dobpdc) metal-organic frameworks Journal article
Crystal Growth and Design, 2020,Volume: 20,Issue: 10,Page: 6337-6345
Authors:  Hui Zhang;  Li-Ming Yang;  Hui Pan;  Eric Ganz
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Unveiling the Origin of Catalytic Sites of Pt Nanoparticles Decorated on Oxygen-Deficient Vanadium-Doped Cobalt Hydroxide Nanosheet for Hybrid Sodium-Air Batteries Journal article
ACS Applied Energy Materials, 2020,Volume: 3,Issue: 8,Page: 7464-7473
Authors:  Kang,Yao;  Wang,Shuo;  Liu,Yanyu;  Hui,Kwan San;  Li,Haifeng;  Ng,Kar Wei;  Liang,Feng;  Geng,Jianxin;  Hong,Xiaoting;  Zhou,Wei;  Hui,Kwun Nam
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Dft Calculation  Electrocatalysis  Electronic Structure Reformation  Hybrid Sodium-air Battery  Pt Nanoparticles  Vanadium-doped Cobalt Hydroxide  
Structure-reactivity relationship of probes based on the H2S-mediated reductive cleavage of the CC bond Journal article
New Journal of Chemistry, 2020,Volume: 44,Issue: 27,Page: 11667-11677
Authors:  Wang,Chunfei;  Tan,Jingyun;  Zhang,Xuanjun
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Lithium migration pathways at the composite interface of LiBH4 and two-dimensional MoS2 enabling superior ionic conductivity at room temperature Journal article
Physical Chemistry Chemical Physics, 2020,Volume: 22,Issue: 7,Page: 4096-4105
Authors:  Liu,Zhixiang;  Xiang,Mengyuan;  Zhang,Yao;  Shao,Huaiyu;  Zhu,Yunfeng;  Guo,Xinli;  Li,Liquan;  Wang,Hui;  Liu,Wanqiang
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