Bond-selective energy redistribution in the chemisorption of CH3D and CD3H on Pt{1 1 0}-(1 × 2): A first-principles molecular dynamics study

► 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.