| 학회 |
한국화학공학회 |
| 학술대회 |
2021년 봄 (04/21 ~ 04/23, 부산 BEXCO) |
| 권호 |
27권 1호, p.922 |
| 발표분야 |
재료 |
| 제목 |
Systematic Screening Study for Metal-Nitrogen-Doped Carbon Catalysts inCO2 Electrochemical Reduction |
| 초록 |
Electrochemical CO2 reduction reaction (CO2RR) is a promising approach to close the CO2 cycle. Metal nitrogen–doped carbon (M–N–C) catalysts have been focused as favorable catalysts for CO2RR towards CO production. For an efficient design of M–N–C catalyst, it is necessary to establish a systematic theory-derived screening process combined with the experimental validation. In this study, using DFT calculations, we first screened the M–N–C through the active site poisoning and the formation energy. To define the descriptor for CO2RR activity and selectivity, the free energy diagrams of CO2RR and HER were derived. The screened M–N–C was experimentally synthesized using a metal-organic framework (MOF) to measure CO2RR activity and selectivity. In all potential ranges, the maximum reaction energy could be considered a key descriptor describing the CO partial current density. On the other hand, the Faradaic efficiency could be explained as the difference of the *CO and *H binding energy in the low potential region (-0.6 VRHE) and *CO desorption in the high potential region (-1.1 VRHE). |
| 저자 |
박병준, Ying Wang, 이예찬, 노경종, 조아라, 장명곤, 황루이, 한정우
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| 소속 |
포항공과대 |
| 키워드 |
화공재료 |
| E-Mail |
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| 원문파일 |
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