| 학회 |
한국화학공학회 |
| 학술대회 |
2017년 가을 (10/25 ~ 10/27, 대전컨벤션센터) |
| 권호 |
23권 2호, p.2365 |
| 발표분야 |
촉매 및 반응공학 |
| 제목 |
Density Functional Theory Study of CO2 Electro-reduction Reaction on Pd-Cu Alloy for Improving the CO Selectivity |
| 초록 |
Greenhouse effect induced by high concentration of CO2 in the atmosphere has resulted in unpredictable climate changes. The electrochemical reduction reaction of CO2 (CO2ER) is an attractive route for efficiently converting CO2 into more reduced chemical species by using electrical energy. However, there are several challenges in the CO2ER such as high overpotential, low selectivity, and low Faradaic efficiency due to hydrogen evolution reaction (HER) and high stability of CO2 molecule. In this study, therefore, we designed Cu-Pd alloyed catalysts to tune the catalytic behavior of Cu which was found to perform the direct reduction of CO2 to hydrocarbons. Our results report that Pd-Cu alloy catalyst has high CO product selectivity. Density functional theory (DFT) calculation was performed to investigate the factors that determine the selectivity by obtaining the adsorption energies of CO2ER intermediates and the potential of Cu and Pd-Cu alloy for CO2ER and HER. Our analysis will provide useful guidance for catalyst design to improve the CO2ER catalytic efficiency. |
| 저자 |
조아라1, 문영동2, 이승현2, 이진우2, 한정우1
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| 소속 |
1서울시립대, 2포항공대 |
| 키워드 |
촉매 및 반응공학 |
| E-Mail |
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| 원문파일 |
초록 보기 |
