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An enhanced oxygen evolution reaction on 2D CoOOH: Via strain engineering: An insightful view from spin state transition Journal article
Journal of Materials Chemistry A, 2021,Volume: 9,Issue: 33,Page: 17749-17759
Authors:  Li, Feifei;  Ai, Haoqiang;  Liu, Dong;  Lo, Kin Ho;  Pan, Hui
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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  
Iron-modulated nickel cobalt phosphide embedded in carbon to boost power density of hybrid sodium–air battery Journal article
Applied Catalysis B: Environmental, 2021,Volume: 285
Authors:  Kang,Yao;  Wang,Shuo;  Zhu,Siqi;  Gao,Haixing;  Hui,Kwan San;  Yuan,Cheng Zong;  Yin,Hong;  Bin,Feng;  Wu,Xi Lin;  Mai,Wenjie;  Zhu,Ling;  Hu,Maocong;  Liang,Feng;  Chen,Fuming;  Hui,Kwun Nam
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Dft Calculation  Electronic Structure Reformation  Hybrid Sodium-air Battery  Iron Doping  Nickel Cobalt Phosphide  
Design of 2D materials-MSi2C: X N4- x (M = Cr, Mo, and W; X = 1 and 2)-with tunable electronic and magnetic properties Journal article
Nanoscale, 2021,Volume: 13,Issue: 17,Page: 8038-8048
Authors:  Li, Bowen;  Geng, Jiazhong;  Ai, Haoqiang;  Kong, Youchao;  Bai, Haoyun;  Lo, Kin Ho;  Ng, Kar Wei;  Kawazoe, Yoshiyuki;  Pan, Hui
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Coordination of π-Delocalization in g-C3N4for Efficient Photocatalytic Hydrogen Evolution under Visible Light Journal article
ACS Applied Materials and Interfaces, 2021,Volume: 13,Issue: 17,Page: 20114-20124
Authors:  Xu, Chengqun;  Liu, Xiaolu;  Li, Dezhi;  Chen, Zeyuan;  Yang, Jiale;  Huang, Janjer;  Pan, Hui
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1,3,5-tris(4-aminophenyl)benzene  g-C3N4  hydrogen evolution  optical absorption  π-delocalization  
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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Biscaesalmins A and B from Caesalpinia minax, highly oxidized dimeric cassane diterpenoids as interleukin-1β inhibitors Journal article
Chinese Chemical Letters, 2021,Volume: 32,Issue: 4,Page: 1475-1479
Authors:  Xu,Yunshao;  Zhang,Tian;  Feng,Lu;  Feng,Zheling;  Zhang,Qingwen;  Ye,Yang;  Gan,Lishe;  Lin,Ligen
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Caesalpinia Minax  Dimeric Cassane Diterpenoids  Il-1β  Nlrp3  Td-dft  
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  
Single transition metal atom catalysts on Ti2CN2 for efficient CO2 reduction reaction Journal article
International Journal of Hydrogen Energy, 2021,Volume: 46,Issue: 24,Page: 12886-12896
Authors:  Feifei Li;  Haoqiang Ai;  Changmin Shi;  Kin Ho Lo;  Hui Pan
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Co2 Reduction Reaction  Dft Calculations  Mxenes  N- Functionalized Ti2c  Single Atom Catalysts (Sacs)