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Physical Review B
The dissociation of molecular hydrogen on a Mg͑0001͒ surface and the subsequent diffusion of atomic hydrogen into the magnesium substrate is investigated using Density Functional Theory (DFT) calculations and rate theory. The minimum energy path and corresponding transition states are located using the nudged elastic band method, and rates of the activated processes are calculated within the harmonic approximation to transition state rate theory, using both classical and quantum partitiondoi:10.1103/physrevb.70.035412 fatcat:eingpkajvnaepdryh3qvgpcsza