Theoretical evidence for new adsorption sites of CO₂ on the Ag electrode surface

2020/07/01 by Shuai Guo, Guo, Shuai, Yao Li +7
Energy · Engineering · Materials Science · Physics and Astronomy · #Advanced Thermodynamics and Statistical Mechanics #Advanced Thermoelectric Materials and Devices #CO2 Reduction Techniques and Catalysts #Carbon Dioxide Capture Technologies #Chemical Physics (physics.chem-ph) #FOS: Physical sciences

paper · pdf · doi:10.48550/arxiv.2007.00827

openalex publication_date 2020/07/02 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

Nowadays, electrochemical reduction of CO₂ has been considered as an effective method to solve the problem of global warming. The primary challenge in studying the mechanism is to determine the adsorption states of CO₂, since complicated metal surfaces often result in many different adsorption sites. Based on the density functional theory (DFT) calculations, we performed a theoretical study on the adsorption of CO₂ on the Ag electrode surface. The results show that the adsorption populations of CO₂ are extremely sensitive to the adsorption sites. Importantly, we found that the preferable adsorption positions are the terrace sites, rather than the previous reported step sites. The adsorption populations were found with the order of (211) > (110) > (111) > (100). Subsequently, the adsorption characteristics were correlated with the d-band theory and the charge transfers between Ag surfaces and CO₂.

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