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Double Atom Catalysts: Heteronuclear Transition Metal Dimer Anchored on Nitrogen‐Doped Graphene as Superior Electrocatalyst for Nitrogen Reduction Reaction
Author(s) -
Zheng Guokui,
Li Lei,
Hao Shaoyun,
Zhang Xingwang,
Tian Ziqi,
Chen Liang
Publication year - 2020
Publication title -
advanced theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.068
H-Index - 17
ISSN - 2513-0390
DOI - 10.1002/adts.202000190
Subject(s) - heteronuclear molecule , electrocatalyst , homonuclear molecule , catalysis , graphene , transition metal , density functional theory , chemistry , electrochemistry , inorganic chemistry , materials science , nanotechnology , computational chemistry , molecule , electrode , organic chemistry
The electrochemical nitrogen reduction reaction (NRR) is considered as a promising alternative to the traditional Haber–Bosch process, but the development of a highly active and selective electrocatalyst remains a great challenge. In this research, density functional theory calculations are performed to screen a series of heteronuclear and homonuclear transition metal dimers anchored on nitrogen‐doped graphene (M 1 M 2 @N6 and M 1 M 1 @N6, M 1 , M 2 = Mn, Fe, Co, Ni, Mo) for NRR. Among them, heteronuclear CoMo@N6 is screened out as the most promising electrocatalyst because of its high selectivity, activity, and stability. This work not only predicts a promising electrocatalyst candidate for NRR, but also provides a useful guideline for the rational design of heteronuclear double atom catalysts.