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Author Medford, Andrew
Sponsorship USDOE
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
File Format PDF
Language English
Subject Keyword CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS ♦ ADSORPTION ♦ CARBIDES ♦ CARBON ♦ CATALYSIS ♦ DISSOCIATION ♦ DENSITY FUNCTIONAL METHOD ♦ KINETICS ♦ OXYGEN ♦ SYNTHESIS GAS ♦ THERMODYNAMICS ♦ TRANSITION ELEMENTS ♦ CHEM, COMP, MATSCI
Abstract Density functional theory (DFT) and ab initio thermodynamics are applied in order to investigate the most stable surface and subsurface terminations of Mo{sub 2}C(001) as a function of chemical potential and in the presence of syngas. The Mo-terminated (001) surface is then used as a model surface to evaluate the thermochemistry and energetic barriers for key elementary steps in syngas reactions. Adsorption energy scaling relations and Broensted-Evans-Polanyi relationships are established and used to place Mo{sub 2}C into the context of transition metal surfaces. The results indicate that the surface termination is a complex function of reaction conditions and kinetics. It is predicted that the surface will be covered by either C{sub 2}H{sub 2} or O depending on conditions. Comparisons to transition metals indicate that the Mo-terminated Mo{sub 2}C(001) surface exhibits carbon reactivity similar to transition metals such as Ru and Ir, but is significantly more reactive towards oxygen.
ISSN 00219517
Educational Use Research
Learning Resource Type Article
Publisher Date 2012-02-16
Publisher Place United States
Journal Journal of Catalysis
Volume Number 290
Technical Publication No. SLAC-PUB-14660
Organization SLAC National Accelerator Lab., Menlo Park, CA (United States)


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