Cover Feature: Unravelling the Reaction Mechanisms of N2 Fixation on Molybdenum Nitride: A Full DFT Study from the Pristine Surface to Heteroatom Anchoring (ChemSusChem 16/2021). Issue 16 (3rd August 2021)

• Record Type: Journal Article
• Authors: Kong, Youchao; He, Tianwei; Puente Santiago, Alain R.; Liu, Dong; Du, Aijun; Wang, Shuangpeng; Pan, Hui
• Is Part Of: ChemSusChem. Volume 14:Issue 16(2021)
• Page Start: 3228
• Page End: 3228
• Publication Date: 2021-08-03
• Subjects: density functional theory -- electrocatalysis -- electrochemical nitrogen reduction -- nitrogen fixation -- transition metal nitrides; Green chemistry -- Periodicals; Sustainable engineering -- Periodicals; Chemistry -- Periodicals; Chemical engineering -- Periodicals; 660
• DOI: 10.1002/cssc.202101536
• Languages: English
• ISSNs: 1864-5631

Abstract

Abstract : 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 N2 fixation on molybdenum nitride. Based on first principles calculations, a full map of eNRR mechanism on pristine and metal‐atom‐anchored Mo5 N6 surfaces was provided and the origin of the N in NH3 was answered as well. More information can be found in the Full Paper by Y. Kong, T. He, et al .