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The preparation of methanol (CH 3 OH) from methane (CH 4) 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 CH 4 -to-CH 3 OH conversion under the scheme of density functional theory. The catalyst PdO loaded on boron sheet shows excellent stability and CH 3 OH selectivity. Computational calculations reveal that the boron substrate remarkably tunes the state of palladium. Image 1 • Boron nanosheet has been explored as the substrate to host PdO catalyst. • DFT calculations demonstrate that PdO-B is a prosing catalysts for CH 4 conversion. • Boron can effectively mediate PdO to achieve high stability and selectivity. [ABSTRACT FROM AUTHOR]