Boosting Electrocatalytic Reduction of CO2 to HCOOH on Ni Single Atom Anchored WTe2 Monolayer

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

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Detail(s)

Original languageEnglish
Article number2203759
Journal / PublicationSmall
Volume18
Issue number44
Online published19 Sept 2022
Publication statusPublished - 3 Nov 2022

Link(s)

Abstract

Achieving efficient conversion of carbon dioxide (CO2) to formic acid (HCOOH) at mild conditions is a promising means to reduce greenhouse gas emission and mitigate the energy crisis. Herein, spin-polarized density functional theory calculations with van der Waals corrections (DFT+D3) are performed to analyze the catalytic activity of seven metals (Ti, Fe, Ni, Cu, Zn, In, and Sn) anchored on a tungsten ditelluride monolayer (M@WTe2) and screen favorable CO2 reduction pathways. These results demonstrate that Ni single atoms strongly bind to the WTe2 monolayer and exist in isolated form due to the high diffusion barriers. Also, Ni-anchored WTe2 monolayer (Ni@WTe2) possesses a considerably low limiting-potential (−0.11 V vs reversible hydrogen electrode) to convert CO2 to HCOOH due to moderate OCHO adsorption energy and a suppressed competing hydrogen evolution reaction (HER). Therefore, Ni@WTe2 monolayer is a promising electrocatalytic material for the CO2 reduction reaction (CO2RR). This study sheds light on strategies of designing single metal atom anchored WTe2 catalysts for improved CO2RR performances.

Research Area(s)

  • electrocatalytic CO 2 reduction, first principle, formic acid, single-atom catalysts, WTe 2 monolayer

Citation Format(s)

Boosting Electrocatalytic Reduction of CO2 to HCOOH on Ni Single Atom Anchored WTe2 Monolayer. / Zhang, Yuefeng; Yang, Ruijie; Li, Hao et al.
In: Small, Vol. 18, No. 44, 2203759, 03.11.2022.

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

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