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cond-mat.mtrl-sci2013★ 21 cited
First-principles molecular dynamics simulations of proton diffusion in cubic BaZrO3 perovskite under strain conditions
Marco Fronzi, Yoshitaka Tateyama, Nicola Marzari +1
First-principles molecular dynamics simulations have been employed to analyze the proton diffusion in cubic BaZrO3 perovskite at 1300K, and a non-linear effect of an applied isomet…
cond-mat.mtrl-sci2013
CHx adsorption (x=1-4) and thermodynamic stability on CeO2(111) surface: A first-principles investigation
Marco Fronzi, Simone Piccinin, Bernard Delley +2
We present an ab initio investigation of the interaction between methane, its dehydrogenated forms and the cerium oxide surface. In particular, the stoichiometric CeO2(111) surface…