Supplementary data for "Methanol carbonylation to acetaldehyde on Au particles supported by single-layer MoS2 grown on silica"

Almeida, Kortney; Chagoya, Katerina; Felix, Alan; Jiang, Tao; Le, Duy; Rawal, Takat B.; Evans, Prescott E.; Wurch, Michelle; Yamaguchi, Kôichi; Dowben, Peter A.; Bartels, Ludwig; Rahman, Talat S.; Blair, Richard G.

doi:10.5281/zenodo.5787638

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“…The resultant CH 3 CHO * is desorbs with a desorption energy of 0.45 eV. The atomic coordinates of all systems and raw computational data are available at Zenodo repository [58].…”

Section: Modeling Of the C-c Bond Formationmentioning

confidence: 99%

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Methanol carbonylation to acetaldehyde on Au particles supported by single-layer MoS₂ grown on silica

Almeida

Chagoya

Felix

et al. 2021

J. Phys.: Condens. Matter

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Homogenous single-layer MoS2 films coated with sub-single layer amounts of gold are found to isolate the reaction of methanol with carbon monoxide, the fundamental step toward higher alcohols, from an array of possible surface reactions. Active surfaces were prepared from homogenous single-layer MoS2 films coated with sub-single layer amounts of gold. These gold atoms formed clusters on the MoS2 surface. A gas mixture of carbon monoxide (CO) and methanol (CH3OH) was partially converted to acetaldehyde (CH3CHO) under mild process conditions (308 kPa and 393 K). This carbonylation of methanol to a C2 species is a critical step toward the formation of higher alcohols. Density functional theory modeling of critical steps of the catalytic process identify a viable reaction pathway. Imaging and spectroscopic methods revealed that the single layer of MoS2 facilitated formation of nanoscale gold islands, which appear to sinter through Ostwald ripening. The formation of acetaldehyde by the catalytic carbonylation of methanol over supported gold clusters is an important step toward realizing controlled production of useful molecules from low carbon-count precursors.

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“…The resultant CH 3 CHO * is desorbs with a desorption energy of 0.45 eV. The atomic coordinates of all systems and raw computational data are available at Zenodo repository [58].…”

Section: Modeling Of the C-c Bond Formationmentioning

confidence: 99%

“…All data that support the findings of this study are included within the article (and any supplementary files). The atomic coordinates of all systems used in this work are available at Zenodo repository [58]. Others relevant or raw data are available from the authors upon reasonable request.…”

Section: Data Availability Statementmentioning

confidence: 99%