| 학회 |
한국공업화학회 |
| 학술대회 |
2021년 가을 (11/03 ~ 11/05, 대구 엑스코(EXCO)) |
| 권호 |
25권 2호 |
| 발표분야 |
포스터-전기화학 |
| 제목 |
Theoretical insight into effect of cation–anion pairs on CO2 reduction on bismuth electrocatalysts |
| 초록 |
This study presents theoretical insight into the mechanism of the CO2 reduction reaction (CO2RR) to formic acid (HCOOH) on Bi (012) surfaces in the presence of alkali metal cations (M+: Cs+, K+, and Li+) and/or halide anions (X−: Cl−, Br−, and I−) using density functional theory (DFT). The adsorption energy (Eads) and work function (Wf) of the anions increases with decreasing anion size (i.e., Cl−＞Br−＞I−). On the other hand, the larger the cation size is, the higher is the Eads (i.e., Li+＜K+＜Cs+) but the lower is the Wf (i.e., Cs+＜K+＜Li+). In the presence of the cation–anion pairs (M+/X−), Eads of the pairs on hydrated Bi (Bi-2H) becomes more negative than that in the cases of anions or cations alone. Such a synergistic effect of the mixed ions is also observed for the work function values. The pathway involving *OCHO requires less energy for all M+/X− pairs than that of *COOH intermediates involved pathway. |
| 저자 |
PIAO GUANGXIA1, Sun Hee Yoon2, Dong Suk Han3, 박현웅1
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| 소속 |
1경북대, 2Texas A&M Univ. at Qatar, 3Qatar Univ. |
| 키워드 |
CO2 reduction reaction; formic acid; ion effect; DFT; adsorption energy; work function
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| E-Mail |
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