期刊
APPLIED SURFACE SCIENCE
卷 579, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.apsusc.2021.152142
关键词
Dehydrogenation; Liquid organic hydrogen carriers; Pt; Bimetallic alloys; Density functional theory
类别
资金
- National Research Foundation of Korea (NRF) - Korea government (MSIT) [2020R1A4A4079954]
- Regional Innovation Strategy (RIS) through the National Research Foundation of Korea (NRF) - Ministry of Education (MOE) [2021RIS-003]
- National Supercomputing Center [KSC-2021-CRE-0234]
This study systematically investigated the influence of doping M atoms onto Pt-based subsurface alloys and the application of biaxial strain on the electronic properties of Pt atoms, affecting hydrogen adsorption strength and the rate-determining step of dehydrogenation process. The results showed that doping and strain promotion could enhance dehydrogenation, and the correlation between d-band centers, reaction energies, and hydrogen adsorption energy suggested the practical descriptor of dehydrogenation activity.
Designing effective dehydrogenation catalysts for liquid organic hydrogen carriers is essential to the release and transport of hydrogen. The hydrogen release of perhydm-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.
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