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Direct Cation Stabilization Effects of CO Dimerization for Boosting C2 Pathways of CO2 Reduction on Noble Metal Surfaces.

Authors :
Wong, Hon Ho
Sun, Mingzi
Wu, Tong
Lu, Lu
Lu, Qiuyang
Chen, Baian
Hei Chan, Cheuk
Huang, Bolong
Source :
Advanced Energy & Sustainability Research; Aug2024, Vol. 5 Issue 8, p1-11, 11p
Publication Year :
2024

Abstract

The carbon dioxide reduction reaction (CO2RR) is one of the most promising solutions for realizing carbon neutralization via converting the emitted CO2 into value‐added chemicals. The CC coupling step for CO dimerization is the rate‐determining step for C2 pathways, which have not been thoroughly investigated. Herein, the direct cation stabilization effects on CO dimerization for *OCCO formation on the representative Cu(100) and Pt(100) surfaces are investigated. Density functional theory calculations show that the presence of alkali metal ions plays a vital role in promoting the coupling of *CO monomers on both metal surfaces, where Cu shows a stronger stabilization effect. More importantly, a strong linear correlation (R2 ≈ 0.9) between the dimer stabilization energy and the reaction energy is revealed for the first time, which is a promising indicator for the selectivity of C2 pathways. Further investigations on electronic structures reveal that the promoting effect on *OCCO formation is strongly related to the negative charges of the molecules, in which the negative charge accumulation is favored by the directional electron transfer due to the chemisorption of *OCCO on Cu(100) surface. This work offers insights into the understanding of CC coupling reactions for CO2RR mechanisms. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
26999412
Volume :
5
Issue :
8
Database :
Complementary Index
Journal :
Advanced Energy & Sustainability Research
Publication Type :
Academic Journal
Accession number :
178854299
Full Text :
https://doi.org/10.1002/aesr.202400110