Ab Initio Surface Phase Diagrams for Coadsorption of Aromatics and Hydrogen on the Pt(111) Surface
| Autor: | Vassili Vorotnikov, David J. Robichaud, Glen Allen Ferguson, Gregg T. Beckham, Kenny Gruchalla, Nicholas D. Wunder, Jared M. Clark, Timothy V. Bartholomew |
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| Rok vydání: | 2016 |
| Předmět: |
Surface (mathematics)
Hydrogen Inorganic chemistry Ab initio chemistry.chemical_element 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials Catalysis chemistry.chemical_compound General Energy chemistry Computational chemistry Density functional theory Guaiacol Physical and Theoretical Chemistry 0210 nano-technology Pyrolysis Deoxygenation |
| Zdroj: | The Journal of Physical Chemistry C. 120:26249-26258 |
| ISSN: | 1932-7455 1932-7447 |
| DOI: | 10.1021/acs.jpcc.6b07057 |
| Popis: | 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 o... |
| Databáze: | OpenAIRE |
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