Di- and Tetrameric Molybdenum Sulfide Clusters Activate and Stabilize Dihydrogen as Hydrides

Khare, Rachit; Weindl, Roland; Jentys, Andreas; Reuter, Karsten; Shi, Hui; Lercher, Johannes A.

doi:10.1021/jacsau.1c00507

Title: Di- and Tetrameric Molybdenum Sulfide Clusters Activate and Stabilize Dihydrogen as Hydrides

Journal Article · 09 February 2022 · JACS Au

DOI: https://doi.org/10.1021/jacsau.1c00507 · OSTI ID:1893320

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Technical University of Munich, Garching (Germany)
Technical University of Munich, Garching (Germany); Fritz Haber Institute of the Max Planck Society, Berlin (Germany)
Yangzhou University, Jiangsu (China)
Technical University of Munich, Garching (Germany); Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

NaY zeolite-encapsulated dimeric (Mo₂S₄) and tetrameric (Mo₄S₄) molybdenum sulfide clusters stabilize hydrogen as hydride binding to Mo atoms. Density functional theory (DFT) calculations and adsorption measurements suggest that stabilization of hydrogen as sulfhydryl (SH) groups, as typical for layered MoS₂, is thermodynamically disfavored. Competitive adsorption of H₂ and ethene on Mo was probed by quantifying adsorbed CO on partly hydrogen and/or ethene covered samples with IR spectroscopy. During hydrogenation, experiment and theory suggest that Mo is covered predominately with ethene and sparsely with hydride. DFT calculations further predict that under reaction conditions, each Mo_xS_y cluster can activate only one H₂, suggesting that the entire cluster (irrespective of its nuclearity) acts as one active site for hydrogenation. The nearly identical turnover frequencies (24.7 ± 3.3 mol_ethane·h^-1·mol_cluster^-1), apparent activation energies (31-32 kJ·mol^-1), and reaction orders (~0.5 in ethene and ~1.0 in H₂) show that the active sites in both clusters are catalytically indistinguishable.

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Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: Chevron Energy Technology Company; Leibniz Supercomputing Center; USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: AC05-76RL01830

OSTI ID:: 1893320

Report Number(s):: PNNL-SA-169788

Journal Information:: JACS Au, Journal Name: JACS Au Journal Issue: 3 Vol. 2; ISSN 2691-3704

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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IR spectroscopy
density functional theory
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