| 학회 |
한국공업화학회 |
| 학술대회 |
2013년 봄 (05/01 ~ 05/03, ICC JEJU) |
| 권호 |
17권 1호 |
| 발표분야 |
포스터-촉매 |
| 제목 |
A DFT-Based Strategy for Elucidating the links between the Surface Atomic Arrangement and Catalytic Properties of Bimetallic Alloys |
| 초록 |
Catalysts composed of more than one metallic element frequently exhibit remarkable activity and selectivity compared to their monometallic constituents. These synergistic properties often can be explained in terms of two kinds of effects: modification of catalyst electronic structure due to interactions between dissimilar metal atoms (ligand effects) and the presence of mixed-metal surface sites that, because of their size and shape, promote some chemical reactions more than others (ensemble effects). Understanding in detail how ligand and ensemble effects operate in particular cases is an important step toward realizing the longer term goal of rational catalyst design. In this presentation, we use density functional theory(DFT) and Monte Carlo simulation to explore how particular atomic arrangements in the surfaces of bimetallic alloys influence their catalytic function. |
| 저자 |
함형철1, J. Adam Stephens2, Gyeong S. Hwang3
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| 소속 |
1KIST 연료전지연구센터 / Univ. of Texas at Austin, 2Department of Chemical Engineering, 3Univ. of Texas at Austin |
| 키워드 |
Ensembles; First-principles; Pd-Au
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| E-Mail |
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