Determining the hydration energetics on carbon-supported Ru catalysts: An adsorption calorimetry and density functional theory study

Zhang, Xianghui; Chaudhary, Neeru; Hawkins, Megan R.; Cockreham, Cody B.; Yang, Chen; Shangguan, Junnan; Hensley, Alyssa J.R.; Chin, Ya-Huei (Cathy); Ha, Su; McEwen, Jean-Sabin; Wu, Di

doi:10.1016/j.cattod.2020.09.021

Title: Determining the hydration energetics on carbon-supported Ru catalysts: An adsorption calorimetry and density functional theory study

Journal Article · Mon Oct 12 00:00:00 EDT 2020 · Catalysis Today

DOI:https://doi.org/10.1016/j.cattod.2020.09.021· OSTI ID:1775257

Zhang, Xianghui ^[1]; Chaudhary, Neeru ^[2]; Hawkins, Megan R. ^[3]; Cockreham, Cody B. ^[4]; Yang, Chen ^[1]; Shangguan, Junnan ^[5]; Hensley, Alyssa J.R. ^[6]; Chin, Ya-Huei (Cathy) ^[5]; Ha, Su ^[2]; McEwen, Jean-Sabin ^[7]; Wu, Di ^[1]

Washington State Univ., Pullman, WA (United States). Alexandra Navrotsky Inst. for Experimental Thermodynamics, and Gene and Linda Voiland School of Chemical Engineering and Bioengineering
Washington State Univ., Pullman, WA (United States). Gene and Linda Voiland School of Chemical Engineering and Bioengineering
Washington State Univ., Pullman, WA (United States). Alexandra Navrotsky Inst. for Experimental Thermodynamics
Washington State Univ., Pullman, WA (United States). Alexandra Navrotsky Inst. for Experimental Thermodynamics, and Gene and Linda Voiland School of Chemical Engineering and Bioengineering; Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Univ. of Toronto, ON (Canada)
Washington State Univ., Pullman, WA (United States). Gene and Linda Voiland School of Chemical Engineering and Bioengineering; Univ. of Toronto, ON (Canada)
Washington State Univ., Pullman, WA (United States). Gene and Linda Voiland School of Chemical Engineering and Bioengineering; Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Inst. for Integrated Catalysis

Fundamental knowledge on the energetics at the interface between a water layer and a metal catalyst is essential so as to understand the roles that water can play in the synthesis, activation and regeneration of noble metal-based catalysts. Here, we report the direct measurement of the enthalpy of water adsorption (Δh_ads) on activated carbon (C) and activated C-supported Ru nanoparticles, which are promising catalyst as applied to the hydrogenation/hydrodeoxygenation (HDO) of oxygenates (phenolics, aldehydes, etc.). Specifically, the near-zero coverage enthalpy of water adsorption on a C-supported Ru catalyst is -75.3 ± 0.4 kJ/(mol water), suggesting favorable water–metal binding. This is much more exothermic than that on C, which has an enthalpy of adsorption of -50.3 ± 1.3 kJ/(mol water). Despite the favorable initial binding, the magnitudes of enthalpies of water condensation on C and Ru-C indicate that overall, their surfaces are both hydrophobic. Moreover, the experimentally-measured near-zero coverage water adsorption enthalpy at the Ru sites is in very good agreement with our density functional theory based calculations. At low coverages, we obtain a water binding energy of -61.7 kJ/(mol water), which increases to -78.1 kJ/(mol water) at saturation. Complementary results are also obtained from a thermal analysis, which employed a thermogravimetric analysis–differential scanning calorimetry–mass spectrometry (TG-DSC-MS), a spectroscopic investigation using ex situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) and a morphological evaluation with transmission electron microscopy (TEM). We point out that in carbon-supported metal catalysts, such as Ru-C, a strong hydration at near-zero coverage and relative weak water-surface interactions occurs upon saturation. Such heterogeneity is essential and crucial for catalytic hydrogenation/HDO reactions that involve balanced interactions among the water-rich reactant mixture and nonpolar organic products.

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Research Organization:: Washington State Univ., Pullman, WA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division; Natural Sciences and Engineering Research Council of Canada (NSERC); USDOE

Grant/Contract Number:: SC0014560; STPGP 493863-16

OSTI ID:: 1775257

Alternate ID(s):: OSTI ID: 2325258

Journal Information:: Catalysis Today, Vol. 365; ISSN 0920-5861

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Determining the hydration energetics on carbon-supported Ru catalysts: An adsorption calorimetry and density functional theory study

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