Article ID Journal Published Year Pages File Type
5394662 Computational and Theoretical Chemistry 2012 8 Pages PDF
Abstract
► We studied the chemisorption of CH3D and CD3H on Pt{1 1 0} with first-principles MD. ► The trajectories were simulated from the transition state in time reversal. ► Our results demonstrate bond-selective energy redistribution for these reactions.
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Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Bond-selective energy redistribution in the chemisorption of CH3D and CD3H on Pt{1 1 0}-(1 × 2): A first-principles molecular dynamics study
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