ReaxFF Force Field Development and Application for Toluene Adsorption on MnMO_x (M = Cu, Fe, Ni) Catalysts.

ABSTRACT: In numerous studies, the application of the molecular dynamics scheme based on the reactive force field (ReaxFF) method has been proven effective in modeling the catalytic behavior of metal-organic compounds. Recently, this method has been successfully applied for M_xO_y (M = Cu, Fe, Mn, Ni) transition-metal oxides. Yet, bimetallic metal oxides of the type MnMO_x (M = Cu, Fe, Ni) were also present in the experimental system but could not be modeled since not all of the force field parameters were available at the time. To bridge this gap, the force field for modeling bimetallic metal oxides had to be developed. Here, we establish the needed force field parameter sets (namely, Cu/Mn/O, Fe/Mn/O, and Ni/Mn/O) and apply them to the problem of

SUBMITTER: Gomzi V 

PROVIDER: S-EPMC8713286 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature