Molecular Dynamics Study of Molecular and Dissociative Adsorption Using System-Specific Force Fields Based on Ab Initio Calculations: CO/Cu(110) and CH4/Pt(110)

摘要

We present results of quasi-classical trajectory (QCT) calculations of the molecular and dissociative sticking probability of CO on Cu(110), and of CH4 on Pt(110)-(2 x 1) respectively. Our QCT calculations make use of reactive force fields (RFF) specifically developed for the systems/processes of interest by fitting of a large set of Density Functional Theory (DFT) total energy data. Through these two selected examples of great importance for a deep understanding of relevant chemical reactions on metal surfaces, we illustrate the potentiality of QCT calculations based on accurate RFFs built on ab initio data.