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Boosting Electrocatalytic Reduction of CO 2 to HCOOH on Ni Single Atom Anchored WTe 2 Monolayer.

Yuefeng ZhangRuijie YangHao LiZhiyuan Zeng
Published in: Small (Weinheim an der Bergstrasse, Germany) (2022)
Achieving efficient conversion of carbon dioxide (CO 2 ) 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@WTe 2 ) and screen favorable CO 2 reduction pathways. These results demonstrate that Ni single atoms strongly bind to the WTe 2 monolayer and exist in isolated form due to the high diffusion barriers. Also, Ni-anchored WTe 2 monolayer (Ni@WTe 2 ) possesses a considerably low limiting-potential (-0.11 V vs reversible hydrogen electrode) to convert CO 2 to HCOOH due to moderate OCHO adsorption energy and a suppressed competing hydrogen evolution reaction (HER). Therefore, Ni@WTe 2 monolayer is a promising electrocatalytic material for the CO 2 reduction reaction (CO 2 RR). This study sheds light on strategies of designing single metal atom anchored WTe 2 catalysts for improved CO 2 RR performances.
Keyphrases
  • metal organic framework
  • density functional theory
  • molecular dynamics
  • transition metal
  • carbon dioxide
  • public health
  • gold nanoparticles
  • room temperature
  • electron transfer
  • risk assessment
  • health risk