The adsorption of O on Pt(111) was studied with Density Functional Theory calculations. Various adsorbed states of O were evaluated on clean and OH/HO-covered Pt(111) surfaces at the solid/gas and solid/liquid interfaces. The results reveal that the adsorption of O on OH/HO-covered Pt(111) surface starts with the physical adsorption of O. Two other adsorption states are reachable from the physisorbed state, the end-on, and bridging chemisorbed O. Analysis of the energetics of these adsorption states shows that O physically adsorbed at the OH/HO-covered Pt( 111) surface is a high energy state that requires activation to transition to the end-on chemisorbed O state. On the other hand, the end-on chemisorbed state can transition to the bridging chemisorbed state with only a small activation energy when a nearby Pt adsorption site is available. Frequency analysis of the physisorbed, end-on, and bridging adsorption states shows that adsorbed O stretching frequencies are close to 1400, 1300, and 900 cm, respectively.
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| http://dx.doi.org/10.1007/s12678-020-00619-6 | DOI Listing |
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