A copy of this work was available on the public web and has been preserved in the Wayback Machine. The capture dates from 2018; you can also visit the original URL.
The file type is `application/pdf`

.

##
###
Locating the rate-limiting step for the interaction of hydrogen withMg(0001)using density-functional theory calculations and rate theory

2004
*
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 partition

doi:10.1103/physrevb.70.035412
fatcat:eingpkajvnaepdryh3qvgpcsza