| 학회 |
한국화학공학회 |
| 학술대회 |
2014년 봄 (04/23 ~ 04/25, 창원컨벤션센터) |
| 권호 |
20권 1호, p.449 |
| 발표분야 |
에너지 |
| 제목 |
Carbon Dioxide Conversion into Hydrocarbon Fuels on Defective Graphene-Supported Cu Nanoparticles from First Principles |
| 초록 |
Copper has been widely used for CO2 conversion to hydrocarbon fuels; however, its conversion efficiency is yet to prove optimal. To modify the structural and electronic properties of copper for enhancing CO2 conversion, we suggest defective graphene-supported Cu nanoparticles, which demonstrate improved CO2 conversion through a comparison to experimental data. For this, density functional theory (DFT) studies of electrochemical reduction of carbon dioxide (CO2) into hydrocarbon fuels (CH4, CO, and HCOOH) on copper are conducted by using the Perdew, Burke and Ernzerhof (PBE) approximation described by a generalized gradient approximation (GGA). Through these investigations, we not only provide improved understanding of CO2 conversion mechanisms on both Cu and the Cu nanoparticle system, but also explain a key factor for enhanced CO2 conversion. A promising catalytic material for CO2 conversion into hydrocarbon fuels may allow for geometry flexibility upon interaction with a key intermediate of CHO*. |
| 저자 |
임동희1, 조준호1, 신동윤1, Jennifer Wilcox2, 함형철1, 남석우1
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| 소속 |
1한국과학기술(연), 2Stanford Univ. |
| 키워드 |
CO2 reduction; Defective graphene; Hydrocarbon; Density functional theory (DFT)
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| E-Mail |
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| 원문파일 |
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