Adatom bond dissociation and H–O2 bond formation in the reaction between an adsorbed hydrogen atom and an oxygen molecule: A trajectory dynamics study

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Abstract
The collisional dissociation of the H‐surface bond and the formation of the H–O2 bond in the O2(gas)/H(ads) collision taking place on a tungsten surface have been studied by classical trajectory methods over the collision energy range of 0.1–2.0 eV. The effects of the interactions between the H atom and higher‐order neighbors of the center metal atom are important in the collisional dissociation of adatoms. This many‐body interaction leads to an oscillatory dependence of the adatom dissociation probability on the collision energy. The attractive well depth of the O2(gas)/H(ads) interaction is varied between 0.202 to 4.624 eV. At an intermediate range of well depth, energy preferentially transfers into the adatom bond and leads to a large dissociation probability. As well depth increases, energy transfer to O2 becomes significant, thus causing the accumulation of a smaller amount of energy in the adatom bond, so adatom dissociation is less effective.