Article ID Journal Published Year Pages File Type
5388409 Chemical Physics Letters 2007 6 Pages PDF
Abstract
The minimum energy profile and corresponding configurations for the dissociation of the first hydrogen molecule on a clean and a Ti-doped Al(0 0 1) surface. The grey, dark grey and white balls represent Al, Ti and H atoms, respectively.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
The catalytic role of an isolated-Ti atom in the hydrogenation of Ti-doped Al(0 0 1) surface: An ab initio density functional theory calculation
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