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Graphynes as emerging 2D-platforms for electronic and energy applications: A computational perspective Journal article
Materials Chemistry Frontiers, 2021,Volume: 5,Issue: 17,Page: 6392-6412
Authors:  He, Tianwei;  Kong, Youchao;  Puente Santiago, Alain R.;  Ahsan, Md Ariful;  Pan, Hui;  Du, Aijun
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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  
Tuning CO binding strengthviaengineering the copper/borophene interface for highly efficient conversion of CO into ethanol Journal article
Journal of Materials Chemistry A, 2021,Volume: 9,Issue: 22,Page: 13192-13199
Authors:  He, Tianwei;  Tang, Cheng;  Puente Santiago, Alain R.;  Luque, Rafael;  Pan, Hui;  Du, Aijun
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