DFT calculations and Monte Carlo simulations of the co-adsorption of hydrogen atoms and ethylidyne species on Pt(111)
Article Abstract:
A description of a grandcanonical Monte Carlo (MC) simulation for calculating surface coverages of adsorbed hydrogen atoms and ethylidyne species on Pt(111) as a function of temperature and partial pressures of ethane and hydrogen is presented. To develop analytical expression that describes the surface coverage of hydrogen and ethylidyne under reaction conditions employed in experimental studies of ethane hydrogenolysis over Pt catalysts, the MC simulation results are used.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2001
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Microcalorimetric, infrared spectroscopic, and DFT studies of ethylene adsorption on Pt/SiO2 and Pt-Sn/SiO2 catalysts
Article Abstract:
A study was conducted to analyze the adsorption of ethylene on silica-supported platinum and Pt-Sn catalysts. Microcalorimetric adsorption measurements and in situ infrared spectroscopy were utilized to carry out the analysis. Quantum computations using density functional theory were used to determine the effects of tin on the surface bond strengths of adsorbed species related to platinum.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1999
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