| 학회 |
한국화학공학회 |
| 학술대회 |
2014년 봄 (04/23 ~ 04/25, 창원컨벤션센터) |
| 권호 |
20권 1호, p.858 |
| 발표분야 |
촉매 및 반응공학 |
| 제목 |
The First-Principles approach to the effects of shell thickness in enhancing productivity and selectivity for HCOOH decomposition on the bimetallic Ag-Pd core-shell catalyst |
| 초록 |
The oxidation of small organic molecules has been widely studied owing to fundamental interest and relevance to fuel cell technology. Among these molecules, formic acid is an excellent in situ source of hydrogen for fuel cells, for it offers high energy density and remains as liquid at standard temperature and pressure. So far, there has been a lack of reports regarding the formic acid decomposition mechanism on a bimetallic heterogeneous catalyst. In this study, We, hereby, report the decomposition mechanism and electronic properties of HCOOH when using Ag-Pd core-shell catalyst. The formic acid decomposition mechanism is investigated using Climbing Nudged image Elastic Band Method (CiNEB) and reaction energies. We find that strain and ligand effects in a heterogeneous bimetallic catalyst lead to a drastic change in the electronic and chemical properties of the top surface. In summary, the thinnest Pd shell catalyst stimulates hydrogen production from formic acid decomposition at room temperature and this result provides possibilities of the development of fuel cell devices. |
| 저자 |
조진원, 이상헌, 윤성필, 한종희, 남석우, 함형철
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| 소속 |
한국과학기술(연) |
| 키워드 |
catalyst; formic acid; alloying effects
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| E-Mail |
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| 원문파일 |
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