In:
Journal of Materials Chemistry A, Royal Society of Chemistry (RSC), Vol. 10, No. 9 ( 2022), p. 4703-4710
Abstract:
The electrocatalytic reduction of carbon monoxide (CO) to valuable multi-carbon chemicals is among the most promising methods to ensure a sustainable carbon cycle. Many catalysts have been developed to achieve efficient conversion; however, research efforts on CO reduction have rarely focused on metal-free catalysts despite them being naturally abundant, non-toxic, environmentally friendly, and possessing a controllable composition. In this paper, a theoretical design of heteroatom-doped (B, P, and S atoms) nitrogenated graphene (C 2 N)-based electrocatalysts with dual-site synergism is reported and discussed. The average CO adsorption energy and ethylene desorption energy are used for the primary screening of various dual-atom combinations, while the stability of the catalysts is used for subsequent screening. It is found that B & P/C 2 N is suitable for use as an electrocatalyst. In addition, the hydrogenation of the *COCO intermediate with a free-energy increase of 0.44 eV is reported to be the rate-determining step, and the product (C 2 H 4 ) can easily escape from it. This work will assist in the future design of more efficient metal-free catalysts for facilitating the sustainable synthesis of C 2 H 4 .
Type of Medium:
Online Resource
ISSN:
2050-7488
,
2050-7496
Language:
English
Publisher:
Royal Society of Chemistry (RSC)
Publication Date:
2022
detail.hit.zdb_id:
2702232-8
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