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촉매 CO 산화를위한 Ni 도핑 된 MoS2 : DFT 연구

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Abstract
The investigation of CO oxidation on Ni doped MoS2 is performed by the
means of first principles calculation. The substituted Ni atom with high bind-
ing energy of 4.23 eV and high diffusion barrier of 1.95 eV indicates that
introducing a dopant atom could make a strong bond and bind stably with
monolayers which, subsequently, can be used as a single atom catalyst. Both
the LH and ER mechanisms are comparably studied, however, the reaction
process is proceed only through the LH mechanism with a two step route (
CO + O2 → OOCO → CO2 + O and O + CO → CO2 ) facing energy
barrier of 0.79 eV and 0.21 eV, respectively. The low energy barrier in LH
mechanism shows the good catalytic behavior of Ni doped MoS2 . This study
proposes that the doping of a non-noble metal atom on a chemically inactive
monolayer like MoS2 could be a promising way to get a low cost single atom
catalyst for further studies.
Author(s)
므리다 엠디 마루프
Issued Date
2021
Awarded Date
2021-08
Type
Dissertation
URI
https://oak.ulsan.ac.kr/handle/2021.oak/5696
http://ulsan.dcollection.net/common/orgView/200000501009
Affiliation
울산대학교
Department
일반대학원 물리학과
Advisor
신영한
Degree
Master
Publisher
울산대학교 일반대학원 물리학과
Language
eng
Appears in Collections:
Physics > 1. Theses (Master)
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