Decisive role of the energetics of dissociation products in the adsorption of water on O/Ru(0001)

Journal Article · Wed Oct 15 04:00:00 EDT 2008 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.78.155438· OSTI ID:946152

Cabrera-Sanfelix, Pepa; Arnau, Andres; Mugarza, Aitor; Shimizu, Tomoko K; Salmeron, Miquel; nchez-Portal, Daniel

Using density-functional theory they found that, depending on coverage, coadsorbed oxygen can act both as a promoter and as an inhibitor of the dissociation of water on Ru(0001), the transition between these two behaviors occurring at (0.2 M). The key factor that determines this transition is the adsorption energy of the reaction products, OH in particular. The chemistry of this coadsorbed system is dictated by the effective coordination of the Ru atoms that participate in the bonding of the different species. In particular, they observed that a low coverage of oxygen increases the adsorption energy of the OH fraction on the Ru surface. This surprising extra stabilization of the OH with the coadsorption of oxygen can be understood in the context of the metallic bonding and could well correspond to a general trend for the coadsorption of electronegative species on metallic surfaces.

• Research Organization: Ernest Orlando Lawrence Berkeley National Laboratory, Berkeley, CA (US)
• Sponsoring Organization: Materials Sciences Division
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 946152
• Report Number(s): LBNL-1395E
• Journal Information: Physical Review B, Journal Name: Physical Review B
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ADSORPTION
ATOMS
BONDING
CHEMISTRY
DISSOCIATION
OXYGEN
PROMOTERS
STABILIZATION
WATER