Various properties of Pd3Ag/TiAl membranes from density functional theory

Effects of Mo alloying on stability and diffusion of hydrogen in the Nb16H phase: a first-principles investigation

“…The CI-NEB method was used to determine the minimum-energy path and the corresponding energy barrier for the process of H diffusion in the Nb and Nb 12 Mo 4 phases. [35][36][37] For both Nb and Nb 12 Mo 4 , there are three possible paths of H diffusion between TIS and OIS, namely, from TIS to TIS, from TIS to OIS, and from OIS to OIS. Since the diffusion path from OIS to OIS cannot not be realized because the TIS is just located along the path, it was excluded in our study.…”

First-Principles Investigation of Atomic Hydrogen Adsorption and Diffusion on/into Mo-doped Nb (100) Surface

“…The interaction between hydrogen and metal surfaces is an interesting topic in science and engineering, and has been investigated by both experimental [1][2][3] and theoretical [4,5] approaches. Over 80 percent of synthetic chemicals are produced with the application of catalysts, meaning that the interactions of hydrogen with catalytic metal surfaces during heterogeneous catalysis are of great interest for several important processes [6][7][8] including petrochemical processing, pharmaceutical production [9], highly efficient electrocatalysis [10], fine chemical production [11], and conversion of biomass to fuels and chemicals [12].…”