Identifying factors controlling the selective ethane dehydrogenation on Pt-based catalysts from DFT based micro-kinetic modeling

Wang, Tao; Abild-Pedersen, Frank

doi:10.1016/j.jechem.2020.09.034

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Identifying factors controlling the selective ethane dehydrogenation on Pt-based catalysts from DFT based micro-kinetic modeling

Wang, Tao·Abild-Pedersen, Frank

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Abstract

Herein, a detailed EDH reaction mechanism on Pt(111), Pt(211), Pt 3 Sn(111) and Pt 3 Sn(211) surfaces has been systematically computed with DFT. A mean-field micro-kinetic model has been established to simulate the product distribution and selectivity on each surface at experimentally relevant conditions. We have uncovered a number of different factors controlling the catalytic performance of Pt-based EDH catalysts, thus leading to a better understanding of experimentally detected phenomenon. In this study, the (111) and (211) model surfaces of Pt and Pt 3 Sn catalysts were chosen to represent the terrace and step-edge sites when simulating the EDH reaction mechanisms.

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Wang, Tao, Abild-Pedersen, Frank. 2020-10-07. Identifying factors controlling the selective ethane dehydrogenation on Pt-based catalysts from DFT based micro-kinetic modeling. https://doi.org/10.1016/j.jechem.2020.09.034

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