| 학회 |
한국화학공학회 |
| 학술대회 |
2021년 봄 (04/21 ~ 04/23, 부산 BEXCO) |
| 권호 |
27권 1호, p.1161 |
| 발표분야 |
촉매 및 반응공학 |
| 제목 |
Ab-initio studies on the electronic structure for iridium single-atom catalyst anchored carbon materials toward electrochemical CO2 reduction to CO |
| 초록 |
For alleviating global warming, electrochemical CO2 reduction reaction (CO2RR) is one of the remedies to reduce the accumulation of CO2 because it can be powered by renewable energy and operates at ambient conditions, moreover, the selective products from CO2 by tailoring the reaction environment. Nevertheless, technologies for CO2RR have a technical issue due to high overpotential and inevitable HER. Various electrocatalysts have studied to improve the catalytic activity for CO2RR. Among them, iridium single-atom catalysts have attracted because iridium is beneficial to the adsorption for CO2 activation and these at the atomic level could provide to increase the metal utilization efficiency. From these results reported previously, we theoretically validated the catalytic activities depend on the electronic structure of iridium single-atom compared to nanoparticles toward CO2RR to CO and imperative HER by investigating the density of state and the difference of the Gibbs free energy in the reaction process. As a result, iridium single-atom has moderate adsorption/desorption energies with adsorbates for the efficient CO2RR. |
| 저자 |
진송1, 이종민1, 양승용1, 박민선2, 서민호1
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| 소속 |
1한국에너지기술(연), 2POSTECH |
| 키워드 |
촉매 |
| E-Mail |
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| 원문파일 |
초록 보기 |
