Abstract
The preparation of methanol (CH3OH) from methane (CH4) oxidation has been viewed as a promising technique to obtain liquid fuel from natural gas. It was demonstrated that oxygen was adsorbed on single palladium (PdO) as an excellent catalyst for the CH4-to-CH3OH conversion under the scheme of density functional theory. The catalyst PdO loaded on boron sheet shows excellent stability and CH3OH selectivity. Computational calculations reveal that the boron substrate remarkably tunes the state of palladium.
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