First-principles evaluation of carbon diffusion in Pd and Pd-based alloys

Self-diffusion and macroscopic diffusion of hydrogen in amorphous metals from first-principles calculations

(2009) Shiqiang Hao et al.   JOURNAL OF CHEMICAL PHYSICS

Probing hydrogen interactions with amorphous metals using first-principles calculations

(2009) Shiqiang Hao et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Formation, stability and CO adsorption properties of PdAg/Pd(111) surface alloys

(2009) Yunsheng Ma et al.   SURFACE SCIENCE

Combining density functional theory and cluster expansion methods to predict H2 permeance through Pd-based binary alloy membranes

(2008) Lymarie Semidey-Flecha et al.   JOURNAL OF CHEMICAL PHYSICS

First principles investigation of metal sulfides as membranes in hydrogen purification

(2008) Chen Ling et al.   JOURNAL OF MEMBRANE SCIENCE

Temperature-dependent diffusion coefficients fromab initiocomputations: Hydrogen, deuterium, and tritium in nickel

(2008) Erich Wimmer et al.   PHYSICAL REVIEW B

The Roles of Subsurface Carbon and Hydrogen in Palladium-Catalyzed Alkyne Hydrogenation

(2008) D. Teschner et al.   SCIENCE