Abstract
We investigate and discuss the isotope effects on hydrogen abstraction from Cu (110) by performing quantum dynamics calculations that consider both direct (an impinging hydrogen atom directly abstracts an adsorbed hydrogen atom) and indirect (the impinging hydrogen atom diffuses across the surface before it abstracts an adsorbed hydrogen atom) processes quantum-mechanically. We show that the abstraction reaction probabilities Preac are 0.742 (D-on-D) > 0.640 (H-on-D) > 0.594 (H-on-H) > 0.533 (D-on-H), where X-on-Y indicates abstraction of Y atoms adsorbed on the surface by gas-phase X atoms. This implies that the abstraction reaction of a heavier atom adsorbed on a surface by a lighter atom easily occur as compared with abstraction reaction of a lighter atom adsorbed on a surface by a heavier atom.
