Journal
ACS CATALYSIS
Volume 13, Issue 9, Pages 6093-6103Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acscatal.3c00513
Keywords
single-atom catalyst; Au-based catalyst; activity site; hydrodeoxygenation
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We report a single-atom Au1/Nb2O5 catalyst for the hydrodeoxygenation of methylcatechol. The catalyst shows stability in five consecutive conversions. The presence of oxygen vacancies in Au@Nbv-2Ov facilitates the adsorption of methylcatechol and enhances the efficiency of C-O bond cleavage.
Developing effective and stable single-atom catalysts (SACs) is a significant but challenging task, which requires the identification of single-atom metal sites and their configurations. Herein, we report a single-atom Au1/Nb2O5 catalyst for the hydrodeoxygenation of methylcatechol, a lignin model compound, which maintains stability in five consecutive conversions. Combined with the density functional theory (DFT) calculations, the Au+ located at the Nb lattice site with two concomitant oxygen vacancies (Au@Nbv-2Ov) is identified as the thermodynamically favorable Au single-atom species and dominates the activity for molecular H2 dissociation via a heterolytic mechanism. Moreover, the presence of oxygen vacancies in Au@Nbv-2Ov facilitates the adsorption of methylcatechol, resulting in efficient cleavage of C-O bonds. Consequently, we design a catalyst with more Au+ sites, which exhibits enhanced catalytic activity. This work systematically elucidates the structure-activity relationship and provides a promising strategy to optimize SACs for the hydrodeoxygenation reaction.
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