ReaxFF Force Field Development and Application for Toluene Adsorption on MnMO<i><sub>x</sub></i> (M = Cu, Fe, Ni) Catalysts
Vjeran Gomzi, Iva Movre Šapić, Andrej Vidak
Abstract
crystallites may still have an impact on theoretical predictions. The presented are, to the best of the authors' knowledge, the first applications of the ReaxFF approach to the Mn-(Cu|Fe|Ni)-O-C-H interaction.
Topics & Concepts
ReaxFFBimetallic stripCatalysisForce field (fiction)AdsorptionMolecular dynamicsTolueneMaterials scienceTransition metalOxideMetalDensity functional theoryChemistryPhysical chemistryComputational chemistryMetallurgyInteratomic potentialOrganic chemistryPhysicsQuantum mechanicsMachine Learning in Materials ScienceThermal and Kinetic AnalysisCatalytic Processes in Materials Science