Mechanistic Investigations of Gas-Phase Catalytic Hydrogenation in Metal–Organic Frameworks: Cooperative Activity of the Metal and Linker Sites in CuxRh3–x(BTC)2

Chen, Donna A.; Jimenez, Juan D.; Senanayake, Sanjaya D.; Stetzler, Julian P.; Shakya, Deependra M.; McCarver, Gavin A.; Rajeshkumar, Thayalan; Vogiatzis, Konstantinos D.; Mathur, Abhijai; Shustova, Natalia B.; Myrick, Michael L.; Metavarayuth, Kamolrat; Royko, Michael M.; Lauterbach, Jochen; Tate, Gregory L.; Monnier, John R.

doi:10.1021/acs.jpcc.2c02592

Title: Mechanistic Investigations of Gas-Phase Catalytic Hydrogenation in Metal–Organic Frameworks: Cooperative Activity of the Metal and Linker Sites in Cu_xRh_3–x(BTC)₂

Journal Article · 10 July 2022 · Journal of Physical Chemistry. C

DOI: https://doi.org/10.1021/acs.jpcc.2c02592 · OSTI ID:3006272

Chen, Donna A. ^[1]; Jimenez, Juan D. ^[2]; Senanayake, Sanjaya D. ^[2]; Stetzler, Julian P. ^[1]; Shakya, Deependra M. ^[1]; McCarver, Gavin A. ^[3]; Rajeshkumar, Thayalan ^[3]; Vogiatzis, Konstantinos D. ^[3]; Mathur, Abhijai ^[1]; Shustova, Natalia B. ^[1]; Myrick, Michael L. ^[1]; Metavarayuth, Kamolrat ^[1]; Royko, Michael M. ^[1];

^[1]; Tate, Gregory L. ^[1]; Monnier, John R. ^[1]

University of South Carolina, Columbia, SC (United States)
Brookhaven National Laboratory (BNL), Upton, NY (United States)
University of Tennessee, Knoxville, TN (United States)

We report the Cu_xRh_3–x(BTC)₂ catalyst (abbreviated CuRhBTC, BTC^3– = benzene tricarboxylate) provides excellent dispersion of active metal sites coupled with well-defined, robust structures for propylene hydrogenation reactions. This material therefore serves as a unique prototype for understanding catalytic activity in metal organic frameworks (MOFs). The mechanism of gas-phase hydrogenation at the bimetallic metal nodes of a MOF has been investigated in detail for the first time using in situ spectroscopy and diffraction experiments combined with density functional theory (DFT) calculations. The reaction occurs via a cooperative process in which the metal and linker sites play complementary roles; specifically, H₂ is dissociated at a Rh²⁺ site with a missing Rh–O bond, while protonation of the decoordinated carboxylate linker stabilizes the active sites and promotes H₂ dissociation. In situ X-ray diffraction experiments show that the crystalline structure of the MOF is retained under reaction conditions at 20–100 °C. In situ Raman spectroscopy and diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) experiments demonstrate that propylene adsorbs at both Rh²⁺ and Cu²⁺ sites via π bonding. Cu²⁺ is catalytically inactive, but at Rh²⁺ sites, a propyl intermediate is observed when H₂ is introduced into the propylene feed. Furthermore, the appearance of the O–H stretch of COOH at ~3690 cm^–1 in the DRIFT spectra is characteristic of defects consisting of missing Rh–O bonds. These experimental results are in general agreement with a reaction mechanism proposed by DFT, in which the decoordinated carboxylate linker is protonated, and the active Rh²⁺ site remains available for readsorption of reactants in the subsequent catalytic cycle.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States); University of South Carolina, Columbia, SC (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division; USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB); University of South Carolina

Grant/Contract Number:: SC0012704; SC0019360

OSTI ID:: 3006272

Report Number(s):: BNL-223429-2022-JAAM

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 28 Vol. 126; ISSN 1932-7455; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Mechanistic Investigations of Gas-Phase Catalytic Hydrogenation in Metal–Organic Frameworks: Cooperative Activity of the Metal and Linker Sites in CuxRh3–x(BTC)2

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Title: Mechanistic Investigations of Gas-Phase Catalytic Hydrogenation in Metal–Organic Frameworks: Cooperative Activity of the Metal and Linker Sites in Cu_xRh_3–x(BTC)₂