CO Dissociation Mechanism on Mn-Doped Fe(100) Surface: A Computational Investigation
Abstract
Periodic density function theory (DFT) and kinetic Monte Carlo (kMC) method are carried out to investigate CO dissociation process on the Mn-doped Fe(100) surface. The energetics information of relevant atomistic processes and adsorption features of relevant species are obtained from DFT calculations. Subsequently, kMC simulations are performed with DFT results employed as database. Simulations show that the energy barriers for CHO and COH...
Paper Details
Title
CO Dissociation Mechanism on Mn-Doped Fe(100) Surface: A Computational Investigation
Published Date
Dec 9, 2019
Journal
Volume
150
Issue
6
Pages
1618 - 1627
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