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Cover Feature: Unravelling the Reaction Mechanisms of N 2 Fixation on Molybdenum Nitride: A Full DFT Study from the Pristine Surface to Heteroatom Anchoring (ChemSusChem 16/2021)
Author(s) -
Kong Youchao,
He Tianwei,
Puente Santiago Alain R.,
Liu Dong,
Du Aijun,
Wang Shuangpeng,
Pan Hui
Publication year - 2021
Publication title -
chemsuschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.412
H-Index - 157
eISSN - 1864-564X
pISSN - 1864-5631
DOI - 10.1002/cssc.202101536
Subject(s) - molybdenum , heteroatom , catalysis , nitride , materials science , transition metal , nitrogen fixation , reaction mechanism , electrochemistry , nanotechnology , front cover , metal , nitrogen , chemistry , chemical engineering , cover (algebra) , metallurgy , organic chemistry , electrode , layer (electronics) , mechanical engineering , ring (chemistry) , engineering
The Cover Feature shows that transition metal nitride‐based materials are promising catalysts for electrochemical nitrogen reduction reaction (eNRR). A comprehensive study unraveled the reaction mechanisms of N 2 fixation on molybdenum nitride. Based on first principles calculations, a full map of eNRR mechanism on pristine and metal‐atom‐anchored Mo 5 N 6 surfaces was provided and the origin of the N in NH 3 was answered as well. More information can be found in the Full Paper by Y. Kong, T. He, et al.