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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  
Oxygen Defect Engineering of β-MnO2 Catalysts via Phase Transformation for Selective Catalytic Reduction of NO Journal article
Small, 2021,Page: 2102408
Authors:  Runnong Yang;  Shaomin Peng,Peng,Peng,Peng,Peng,Peng,Peng,Peng,Peng,Peng,Peng,Peng,Peng,Peng;  Bang Lan;  Ming Sun;  Zihao Zhou;  Changyong Sun;  Zihan Gao;  Guichuan Xing;  Lin Yu
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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  
Multi-Phase Heterostructure of CoNiP/CoxP for Enhanced Hydrogen Evolution Under Alkaline and Seawater Conditions by Promoting H2O Dissociation Journal article
Small, 2021,Volume: 17,Issue: 17,Page: 2007557
Authors:  Dong Liu;  Haoqiang Ai;  Mingpeng Chen;  Pengfei Zhou;  Bowen Li;  Di Liu;  Xinyu Du;  Kin Ho Lo;  Kar-Wei Ng;  Shuang-Peng Wang;  Shi Chen;  Guichuan Xing;  Jinsong Hu;  Hui Pan
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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  
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)  
CNSi/MXene/CNSi: Unique Structure with Specific Electronic Properties for Nanodevices Journal article
Small, 2021
Authors:  Bai, Haoyun;  Ai, Haoqiang;  Li, Bowen;  Liu, Dong;  Lo, Kin Ho;  Ng, Kar Wei;  Shi, Xingqiang;  Kawazoe, Yoshiyuki;  Pan, Hui
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2D devices  DFT calculations  MXenes  
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  
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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The structures, electronic properties, and chemical bonding of binary alloy boron–aluminum clusters series B4Aln 0/−/+ (n = 1–5) Journal article
Materials Today Communications, 2020,Volume: 24
Authors:  Limei Wen;  Guoliang Li;  Li-Ming Yang;  Hui Pan;  Eric Ganz
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Adndp Analysis  Boron–aluminum Binary Alloy Clusters  Ccsd(t)  Chemical Bonding  Density Functional Theory (Dft)