Journal
CATALYSIS LETTERS
Volume 151, Issue 3, Pages 627-633Publisher
SPRINGER
DOI: 10.1007/s10562-020-03358-x
Keywords
Density functional theory; Metal oxide; Oxidative coupling of methane; Transition state; Surface reaction
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Funding
- JSPS KAKENHI [JP16762460]
- MEXT as Program for Promoting Researches on the Supercomputer Fugaku (Fugaku battery & Fuel Cell Project) [JPMXP0112101003]
- MEXT Elements Strategy Initiative for Catalysts and Batteries (ESICB) [JPMXP0112101003]
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The hydrogen abstraction from CH(4)to MgO is a crucial step in the oxidative coupling of methane. Through density functional theory calculations, it was found that MgO(110) and stepped MgO are strong candidates as active sites involved in the process.
Hydrogen abstraction from CH(4)to MgO is a key step in the oxidative coupling of methane. We investigated CH(4)activation on Li-doped MgO, MgO(110), and stepped MgO with the density functional theory. Our calculations with hybrid functionals revealed that MgO(110) and stepped MgO are strong candidate as the active site. [GRAPHICS] .
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