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Rational design of methane dissociation catalyst based on first principles.

Authors :
Liang, Tianshui
Liu, Zhigao
Zhong, Wei
Wang, Qiyan
Source :
Molecular Physics; Jun2024, Vol. 122 Issue 11, p1-12, 12p
Publication Year :
2024

Abstract

Based on the first principle, this paper uses the generalised gradient approximation density functional theory and slab model to investigate the dissociation of methane (CH<subscript>4</subscript>→CH<subscript>3 </subscript>+ H) on the surfaces of Co group (Co, Rh, Ir) and Ni group (Ni, Pd, Pt), and investigate the influence of PtIr(100), PdRh(100) and PtPd(100) on methane decomposition. From the calculated activation energies of methane dissociation on single metal surfaces and alloy surfaces,we find that Pt and Ir are better catalysts for methane dissociation in the single metals studied. In addition, methane dissociation (CH<subscript>4</subscript>→CH<subscript>3 </subscript>+ H) on PtIr(100) and PdRh(100) surfaces are easier than that on single metal surfaces(Co, Rh, Ir, Ni, Pd, Pt). [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00268976
Volume :
122
Issue :
11
Database :
Complementary Index
Journal :
Molecular Physics
Publication Type :
Academic Journal
Accession number :
178337060
Full Text :
https://doi.org/10.1080/00268976.2023.2288936