Defective Fe3GeTe2 monolayer as a promising electrocatalyst for spontaneous nitrogen reduction reaction. Issue 11 (19th February 2021)

• Record Type: Journal Article
• Authors: Ma, Zuju; Xiao, Chengwei; Cui, Zhitao; Du, Wei; Li, Qiaohong; Sa, Rongjian; Sun, Chenghua
• Is Part Of: Journal of materials chemistry. Volume 9:Issue 11(2021)
• Page Start: 6945
• Page End: 6954
• Publication Date: 2021-02-19
• Subjects: Materials -- Research -- Periodicals; Chemistry, Analytic -- Periodicals; Environmental sciences -- Research -- Periodicals; 543.0284
• DOI: 10.1039/d0ta10494a
• Languages: English
• ISSNs: 2050-7488

Abstract

Abstract : Defective Fe3 GeTe2 exhibits high catalytic activity for the NRR involving six exothermic hydrogenation steps. Abstract : The vital role of the spin polarization in the electrocatalytic N2 reduction reaction (eNRR) stimulates us to explore the potential of the newly discovered two-dimensional (2D) vdW ferromagnetic materials as NRR electrocatalysts. Here, using density functional theory (DFT) computations, we report the first theoretical prediction that the single-layer defective Fe3 GeTe2 acts as a 2D ferromagnetic material toward the NRR with outstanding electrocatalytic activity and high selectivity. Notably, all six hydrogenation steps are exothermic and spontaneous. The highly centralized spin-polarization on the exposed Fe4 center in defective Fe3 GeTe2 leads to strong backdonation and substantial activation of the NN triple bond. Moreover, the metallic character of the defective Fe3 GeTe2 ensures high-speed transport of carriers. This work not only provides a quite promising electrocatalyst for the NRR but also promotes the application of emerging 2D ferromagnets in the field of energy conversion.