Designing Pt-based subsurface alloy catalysts for the dehydrogenation of perhydro-dibenzyltoluene: A first-principles study
- Abstract
- Designing effective dehydrogenation catalysts for liquid organic hydrogen carriers is essential to the release and transport of hydrogen. The hydrogen release of perhydro-dibenzyltoluene using Pt-based subsurface alloys (Pt/M/Pt(1 1 1), where M = Pd, Cu, or Ni) and the effect of the applied biaxial strain on dehydrogenation performance of Pt/M/Pt(1 1 1) were systematically investigated. The doping of M atoms onto Pt/M/Pt(1 1 1) and strained Pt/M/Pt(1 1 1) could effectively tune the electronic properties of the Pt atoms, thus eventually affecting the hydrogen adsorption strength. The rate-determining step (RDS) of the dehydrogenation process on surfaces of Pt(1 1 1), Pt/M/Pt(1 1 1), strained Pt(1 1 1), and strained Pt/M/Pt(1 1 1) was identical: the first step of dehydrogenation in the middle ring of perhydro-dibenzyltoluene. The doping of the M atoms and application of tensile strain promoted dehydrogenation. Furthermore, it was revealed that d-band centers and reaction energies of the RDS correlated with the hydrogen adsorption energy, suggesting that hydrogen adsorption strength is a practical descriptor of dehydrogenation activity.
- Author(s)
- Jingwen Zhou; Jin Suk Chung; Sung Gu Kang
- Issued Date
- 2022
- Type
- Article
- Keyword
- Dehydrogenation; Liquid organic hydrogen carriers; Pt; Bimetallic alloys; Density functional theory
- DOI
- 10.1016/j.apsusc.2021.152142
- URI
- https://oak.ulsan.ac.kr/handle/2021.oak/13814
- Publisher
- APPLIED SURFACE SCIENCE
- Language
- 영어
- ISSN
- 0169-4332
- Citation Volume
- 579
- Citation Number
- 1
- Citation Start Page
- 1
- Citation End Page
- 8
-
Appears in Collections:
- Medicine > Nursing
- 공개 및 라이선스
-
- 파일 목록
-
Items in Repository are protected by copyright, with all rights reserved, unless otherwise indicated.