| 학회 |
한국화학공학회 |
| 학술대회 |
2013년 가을 (10/23 ~ 10/25, 대구 EXCO) |
| 권호 |
19권 2호, p.2113 |
| 발표분야 |
촉매 및 반응공학 |
| 제목 |
Decomposition of H2S on Ni(100) and Ni3Al(100): A first-principles study |
| 초록 |
Spin-polarized density functional theory studies of H2S decomposition on Ni(100) and Ni3Al(100) surfaces were conducted to understand the aluminum(Al) alloying effect on the H2S dissociation. We first determined the near surface structure of fully ordered Ni3Al alloy along the [100] direction and examined the activation barriers for the H2S and HS decomposition by using Climbing Image-Nudged Elastic Band method. We found that Al atom in bimetallic Ni3Al(100) tends to exist in the first surface layer, rather than in the second or third layer, and the Ni3Al (100) surface can substantially retard the H2S decomposition by reducing the adsorption energy of sulfur compounds compared to the pure Ni(100) case. Furthermore, we found that the modification of surface Ni atoms by Ni-Al electronic (ligand) interaction and vertical location of Al in the Ni3Al(100) slab, in particular, the alteration of the Ni d state induced by the first surface layer Al (rather than the second layer Al), serves an important role in reducing the adsorption energy of sulfur compounds. |
| 저자 |
임동희1, Juan Martin Hernandez2, Hoang Viet Phuc Nguyen1, 윤성필1, 한종희1, 남석우1, 김수길2, 함형철1
|
| 소속 |
1한국과학기술(연), 2중앙대 |
| 키워드 |
황피독; H2S 분해; Ni3Al(100); Density functional theory
|
| E-Mail |
|
| 원문파일 |
초록 보기 |
