Variational Transition State Theory-Based Surface Chemistry for the C2H6/H2/O2/Pt System
نویسندگان
چکیده
منابع مشابه
Variational Transition State Theory
Transition state theory (TST) 1 is the most widely used theory for calculating rates of bimolecular eactions occurring in the gas phase and in condensed phases. TST is also incorporated into the widely used RRKM theory for unimolecular reactions. The popularity of TST is largely due to its simplicity and its usefulness for correlating trends in reaction rates in terms of easily interpreted quan...
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Transition state theory (TST) is revisited, as well as evolutions upon TST such as variational TST in which the TST dividing surface is optimized so as to minimize the rate of recrossing through this surface and methods which aim at computing dynamical corrections to the TST transition rate constant. The theory is discussed from an original viewpoint. It is shown how to compute exactly the mean...
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F. Revuelta, Thomas Bartsch, R. M. Benito, and F. Borondo Grupo de Sistemas Complejos, and Dep. de F́ısica y Mecánica, Escuela Técnica Superior de Ingenieros Agrónomos, Universidad Politécnica de Madrid, 28040 Madrid, Spain Department of Mathematical Sciences, Loughborough University, Loughborough LE11 3TU, United Kingdom Departamento de Qúımica, and Instituto de Ciencias Matemáticas CSIC-UAM-UC...
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Together with the transition metal carbides and borides, the transition metal nitrides belong to a family of materials that features an unusual combination of outstanding properties, among which are exceptional hardness, high melting point, metallic luster with sometimes vivid colors, and simple metallic structures combined with excellent electrical and thermal conductivities. This combination ...
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ژورنال
عنوان ژورنال: Energy & Fuels
سال: 2016
ISSN: 0887-0624,1520-5029
DOI: 10.1021/acs.energyfuels.6b02189