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.

Science & research, Industrial Gas Manufacturing, Industrial gases, Hydrogen, Density functionals, Platinum compounds, Monte Carlo method, Monte Carlo methods, Density-functional theory, Chemical properties

---

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.

Catalysts, Platinum, Tin, Ethylene

---

Similar abstracts:

• Abstracts: Theoretical study of the structure and spectroscopic properties of cobalt(II) coordinated to six-rings in zeolites
• Abstracts: Microstructures in aqueous solutions of mixed dimeric surfactants: Vesicle transformation into networks of thread-like micelles
• Abstracts: Electrochemical Preparation and EPR Studies of LithiumPhthalocyanine. Part 2:Particle-Size-Dependent Line Broadening by Molecular Oxygen and Its Implications as an Oximetry Probe
• Abstracts: Modeling the interface region of command surface 2. Spectroscopic evaluations of azobenzene/liquid crystal hybrid Langmuir-Blodgett films under illumination
• Abstracts: Phase equilibrium measurements and crystallographic analyses on structure-H type gas hydrate formed from the CH4-CO2-neohexane-water system

This website is not affiliated with document authors or copyright owners. This page is provided for informational purposes only. Unintentional errors are possible.