Abstract
The O–H bond breaking in H2O molecules on metal surfaces covered with pre-adsorbed oxygen atoms is an important topic in heterogeneous catalysis. The adsorption configurations of H2O and relevant dissociation species on clean and O-pre-adsorbed Fe(100) surfaces were investigated by density functional theory (DFT). The preferential sites for H2O, HO, O, and H were investigated on both surfaces. Both the first H abstraction from adsorbed H2O and the subsequent OH dissociation are exothermic on the O-pre-adsorbed Fe(100) surface. However, the pre-adsorbed O significantly reduces the kinetics energy barriers for both reactions. Our results confirmed that the presence of pre-adsorbed oxygen species could significantly promote H2O dissociation.
Highlights
Water (H2 O) is one of the most widespread resources involved in many chemical processes [1].It has been proposed as the significant feedstock to produce H2 in steam and oxidative reforming technologies [2,3,4,5,6,7,8], which involve adsorption and dissociation of H2 O molecules
On the Fe(100) surface, H2 O was found to be preferentially adsorbed on a top site via the oxygen atom with the H2 O plane being almost parallel to the Fe surface (Figure 1a)
O-pre-adsorbed Fe(100) surfaces were investigated by density functional theory (DFT)
Summary
Water (H2 O) is one of the most widespread resources involved in many chemical processes [1].It has been proposed as the significant feedstock to produce H2 in steam and oxidative reforming technologies [2,3,4,5,6,7,8], which involve adsorption and dissociation of H2 O molecules. A fundamental study of water-metal surface interactions will assist in understanding the reaction mechanisms of this heterogeneous catalytic reaction. Noble metals such as Ru [9,10], Rh [10,11], Pd [10], Ir [10,11,12,13], and. Pt [10,14] are active for steam and oxidative reforming but are not preferred in conventional industrial reformers due to their high costs. This motivates studies on non-precious metal catalysts, such as. Due to extremely low cost and high catalytic activity, Fe-based catalysts have caught great attentions
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
