Reactive molecular dynamics force field for the dissociation of light hydrocarbons on Ni(111)

Abstract

The dissociation of small hydrocarbon molecules on Ni(111) surfaces is investigated using the Materials Studio® density functional theory code DMol3. The energetic barriers for these dissociations were obtained via linear/quadratic synchronous transit analysis. This kinetics information comprises a first principles database for hydrocarbon surface chemistry. The set was used to fit a new reactive molecular dynamics force field which was subsequently applied to consider the rate of finite temperature methane dissociation on Ni(111). In addition, the force field was used to estimate the degree of its transferability to hydrocarbons that are distinct from but structurally similar to those used to generate it.