Boosting Electrocatalytic Reduction of CO2 to HCOOH on Ni Single Atom Anchored WTe2 Monolayer. Issue 44 (19th September 2022)

• Record Type: Journal Article
• Authors: Zhang, Yuefeng; Yang, Ruijie; Li, Hao; Zeng, Zhiyuan
• Is Part Of: Small. Volume 18:Issue 44(2022)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2022-09-19
• Subjects: electrocatalytic CO 2 reduction -- formic acid -- single‐atom catalysts -- WTe 2 monolayer -- first principle; Nanotechnology -- Periodicals; Nanoparticles -- Periodicals; Microtechnology -- Periodicals; 620.5
• DOI: 10.1002/smll.202203759
• Languages: English
• ISSNs: 1613-6810

Abstract

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 (CO2 RR). This study sheds light on strategies of designing single metal atom anchored WTe2 catalysts for improved CO2 RR performances. Abstract : Converting carbon dioxide (CO2 ) to formic acid (HCOOH) on tungsten ditelluride (WTe2 ) catalyst is difficult to achieve at room temperature due to the extremely high OCHO* formation energy barrier. Ni‐anchored WTe2 monolayer (Ni@WTe2 ) possesses moderate binding energy with OCHO and displays a high HCOOH selectivity with a considerably low limiting‐potential (−0.11 V vs reversible hydrogen electrode). Therefore, Ni@WTe2 monolayer is a promising electrocatalytic material for the CO2 reduction reaction.