Simulation of reduction of oxidized metal nanoparticles

Abstract I analyze theoretically the spatio-temporal kinetics of reduction oxidized metal nanoparticles by hydrogen (or methane). The focus is on experimentally observed formation and oxide domains separated partly pores. interpretation such multiphase processes in at mean-field level hardly possible primarily due to complex geometry, accordingly use lattice Monte Carlo technique order tackle this problem. main conclusions drawn from corresponding generic simulations are as follows. (i) patterns predicted fairly sensitive metal-metal metal-oxygen interactions. With decreasing former interaction increasing latter interaction, there transition aggregates voids a film around core. (ii) During initial phase these kinetics, extent can roughly be described using power law, exponent about 0.3. (iii) methane) pressure and/or nanoparticle size, expected, become longer. (iv) dependence presence support Kirkendall void an shown well.