Identifying Metal Alloys with High Hydrogen Permeability Using High Throughput Theory and Experimental Testing

First‐principles investigation of chemical stability and proton conductivity of M‐doped BaZrO3 (M=K, Rb, and Cs)

“…Then, the KMC simulations were carried out to determine overall proton diffusivities (as outputs). We obtained the overall self‐diffusivity using an Einstein equation . Then, we determined the effective activation energy (E d ) of proton diffusion and pre‐exponential factor (A) for each dopant by fitting the proton diffusivity for temperatures from 600 to 1200 K using the Arrhenius equation.…”

First principles assessment of perovskite dopants for proton conductors with chemical stability and high conductivity

“…More involved methods exist to relax this assumption and develop more precise models for specific materials of interest. 47,48 We determined the energy barriers for the 10 proton hops using DFT calculations for each of the 13 dopants in BaZrO 3 .…”

“…The overall proton self diffusivity was determined using an Einstein expression relating the diffusivity to the mean square displacement. [47][48][49] The mean squared displacement increases linearly, with time and a diffusion coefficient can be obtained from the slope.…”

Novel Methods of Tritium Sequestration: High Temperature Gettering and Separation Membrane Materials Discovery for Nuclear Energy Systems

“…More involved methods exist to relax this assumption and develop more precise models for specific materials of interest. 82,83 Table 2.11 A summary of the distinct transition states where a dopant is the nearest neighbor of the initial or final proton, where M = Ga, Sc, In, Al, Er, Ho, Tl, Dy, Y, Sm, Pm, Nd and La.…”