Monte Carlo model of CO adsorption on supported Pt nanoparticle |
| |
Authors: | AV Myshlyavtsev PV Stishenko |
| |
Institution: | a Omsk State Technical University, Omsk, Russia b Institute of Hydrocarbons Processing SB RAS, Omsk, Russia |
| |
Abstract: | For molecular simulations with thousands of atoms it is desirable to use a lattice gas model because it is fast and easy-to-use for computations. Unfortunately, simulation of adsorption on heterogeneous surfaces within this model is rather complicated due to a large variety of available adsorption site types. We propose the combined model with lattice representation of adsorbent atoms and arbitrary location of adsorbate atoms. Using this model simulation of CO adsorption on supported Pt nanoparticles has been performed. With the proposed approach the above-mentioned difficulties were successfully overcome. |
| |
Keywords: | Adsorption Monte Carlo simulation Pt nanoparticle Carbon monoxide |
本文献已被 ScienceDirect 等数据库收录! |