No Address Available
affiliation not provided to SSRN
Iron Catalysts, Carburization, ReaxFF, Molecular Dynamics, Fischer-Tropsch Synthesis
H-ZSM-5 zeolite, olefin aromatization, Al pairs, single Al, activation temperature, Brønsted acid.
strain, Lattice Mismatch, ReaxFF, interface, FexCy
Pd/TiO2, Crystal-phase effect, Strong metal-support interactions, H-spillover effect, CO2 Hydrogenation
palladium, size tuning, CO2 hydrogenation, volcano-like tendency, electronic structure
carbon fiber, PAN, ReaxFF, DFT, Gaussian
DFT, kMC, Cu facets, coordination environment
Transition metals, Electronic effects, Oxygen removal, Electronegativity, Bonding analysis
CuOx-ZnO interactions, CO oxidation, CO2 hydrogenation, Active sites, Reaction mechanism
