화학공학소재연구정보센터
Applied Surface Science, Vol.346, 329-334, 2015
Bond length effects during the dissociation of O-2 on Ni(111)
The interaction between O-2 and Ni(1 1 1) has been investigated using spin-polarised density functional theory. A series of low activation energy (E-A = 103-315 meV) reaction pathways corresponding to precursor and non-precursor mediated adsorption have been identified. It has been seen that a predominantly pathway-independent correlation exists between O-Ni bond order and the O-2 bond length. This correlation demonstrates that the O-O interaction predominantly determines the bonding of this system. (C) 2015 Elsevier B.V. All rights reserved.