Computational Investigation of the Catalytic Hydrodeoxygenation of Propanoic Acid over a Cu(111) Surface

Rajbanshi, Biplab; Yang, Wenqiang; Yonge, Adam; Kundu, Subrata Kumar; Fricke, Charles; Heyden, Andreas

doi:10.1021/acs.jpcc.1c05240

Title: Computational Investigation of the Catalytic Hydrodeoxygenation of Propanoic Acid over a Cu(111) Surface

Journal Article · Thu Aug 26 00:00:00 UTC 2021 · Journal of Physical Chemistry. C

DOI: https://doi.org/10.1021/acs.jpcc.1c05240 · OSTI ID:3001228

Rajbanshi, Biplab ^[1]; Yang, Wenqiang ^[2]; Yonge, Adam ^[2]; Kundu, Subrata Kumar ^[2]; Fricke, Charles ^[2];

^[2]

University of South Carolina, Columbia, SC (United States); Visva-Bharati University, Santiniketan (India)
University of South Carolina, Columbia, SC (United States)

Cu-based alloy catalysts have recently been investigated experimentally for the hydrodeoxygenation (HDO) of biomass-derived organic acids. Here, the HDO of propanoic acid (PAc) has been studied over Cu(111) by mean-field microkinetic modeling based on parameters obtained from first-principles calculations. Models were developed for the gas- and liquid-phase HDO in condensed water and 1,4-dioxane. In agreement with experimental observations, the gas-phase PAc conversion rate is low at 573 K and increases in liquid water by 1 order of magnitude. In all reaction environments, the decarboxylation mechanism is dominant at low hydrogen partial pressures less than 0.1 bar, and the C–COO bond dissociation is the rate-controlling elementary step. This observation contrasts with the rate-controlling step identified over most group VIII metal surfaces, which is the C–OH bond dissociation in the decarbonylation mechanism. At high hydrogen (H₂) partial pressures greater than 10 bar, the HDO of PAc produces propionaldehyde that can readsorb and further react through decarbonylation to produce C₂ alkane products, which is conceptually different from the low H₂ partial pressure scenario. At high H₂ partial pressures, the initial hydrogenation at the carbonyl carbon of PAc becomes the rate-controlling elementary step.

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Research Organization:: University of South Carolina, Columbia, SC (United States)

Sponsoring Organization:: National Energy Research Scientific Computing Center (NERSC); National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES); XSEDE

Grant/Contract Number:: AC02-05CH11231; SC0007167

OSTI ID:: 3001228

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 35 Vol. 125; ISSN 1932-7455; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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