Ab Initio Surface Phase Diagrams for Coadsorption of Aromatics and Hydrogen on the Pt(111) Surface

Ferguson, Glen Allen; Vorotnikov, Vassili; Wunder, Nicholas; Clark, Jared; Gruchalla, Kenny; Bartholomew, Timothy; Robichaud, David J.; Beckham, Gregg T.

doi:10.1021/acs.jpcc.6b07057

Title: Ab Initio Surface Phase Diagrams for Coadsorption of Aromatics and Hydrogen on the Pt(111) Surface

Journal Article · Thu Nov 10 00:00:00 EST 2016 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.6b07057· OSTI ID:1375539

Ferguson, Glen Allen ^[1]; Vorotnikov, Vassili ^[1]; Wunder, Nicholas ^[1]; Clark, Jared ^[1]; Gruchalla, Kenny ^[1]; Bartholomew, Timothy ^[1]; Robichaud, David J. ^[1]; Beckham, Gregg T. ^[1]

National Bioenergy Center, and ‡Computational Science Center, National Renewable Energy Laboratory, 15013 Denver West Parkway, Golden, Colorado 80401, United States

Supported metal catalysts are commonly used for the hydrogenation and deoxygenation of biomass-derived aromatic compounds in catalytic fast pyrolysis. To date, the substrate-adsorbate interactions under reaction conditions crucial to these processes remain poorly understood, yet understanding this is critical to constructing detailed mechanistic models of the reactions important to catalytic fast pyrolysis. Density functional theory (DFT) has been used in identifying mechanistic details, but many of these works assume surface models that are not representative of realistic conditions, for example, under which the surface is covered with some concentration of hydrogen and aromatic compounds. In this study, we investigate hydrogen-guaiacol coadsorption on Pt(111) using van der Waals-corrected DFT and ab initio thermodynamics over a range of temperatures and pressures relevant to bio-oil upgrading. We find that relative coverage of hydrogen and guaiacol is strongly dependent on the temperature and pressure of the system. Under conditions relevant to ex situ catalytic fast pyrolysis (CFP; 620-730 K, 1-10 bar), guaiacol and hydrogen chemisorb to the surface with a submonolayer hydrogen (~0.44 ML H), while under conditions relevant to hydrotreating (470-580 K, 10-200 bar), the surface exhibits a full-monolayer hydrogen coverage with guaiacol physisorbed to the surface. These results correlate with experimentally observed selectivities, which show ring saturation to methoxycyclohexanol at hydrotreating conditions and deoxygenation to phenol at CFP-relevant conditions. Additionally, the vibrational energy of the adsorbates on the surface significantly contributes to surface energy at higher coverage. Ignoring this contribution results in not only quantitatively, but also qualitatively incorrect interpretation of coadsorption, shifting the phase boundaries by more than 200 K and ~10-20 bar and predicting no guaiacol adsorption under CFP and hydrotreating conditions. We discuss the implications of this work in the context of modeling hydrogenation and deoxygenation reactions on Pt(111), and we find that only the models representative of equilibrium surface coverage can capture the hydrogenation kinetics correctly. Lastly, as a major outcome of this work, we introduce a freely available web-based tool, dubbed the Surface Phase Explorer (SPE), which allows researchers to conveniently determine surface composition for any one- or two-component system at thermodynamic equilibrium over a wide range of temperatures and pressures on any crystalline surface using standard DFT output.

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Research Organization:: National Renewable Energy Lab. (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Sustainable Transportation Office. Bioenergy Technologies Office

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 1375539

Alternate ID(s):: OSTI ID: 1334244

Report Number(s):: NREL/JA-5100-67447

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Vol. 120 Journal Issue: 46; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 20 works

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hydrogen-guaiacol
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Title: Ab Initio Surface Phase Diagrams for Coadsorption of Aromatics and Hydrogen on the Pt(111) Surface

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