The adsorption of O₂ on Pt(111) was studied with density functional theory calculations. Various adsorbed states of O₂ were evaluated on clean and OH/H₂O-covered Pt(111) surfaces at the solid/gas and solid/liquid interfaces. The results reveal that the adsorption of O₂ on OH/H₂O-covered Pt(111) surface starts with the physical adsorption of O₂. Two other adsorption states are reachable from the physisorbed state, the end-on, and bridging chemisorbed O₂. The analysis of the energetics of these adsorption states shows that O₂ physically adsorbed at the OH/H₂O-covered Pt(111) surface is a high-energy state that requires activation to transition to the end-on chemisorbed O₂ 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 O₂ stretching frequencies are close to 1400, 1300, and 900 cm⁻¹, respectively.

用密度泛函理论计算研究了O ₂在Pt(111)上的吸附。在清洁和 OH/H ₂ O 覆盖的 Pt(111) 表面上，在固/气和固/液界面上评估了 O _{2 的}各种吸附状态。结果表明，O ₂在OH/H ₂ O覆盖的Pt(111)表面上的吸附始于O ₂的物理吸附。从物理吸附状态可以达到另外两种吸附状态，即端对和桥接化学吸附 O ₂。这些吸附态的能量学分析表明，O ₂物理吸附在 OH/H ₂O 覆盖的 Pt(111) 表面是一种高能态，需要激活才能转变为末端化学吸附的 O ₂态。另一方面，当附近的 Pt 吸附位点可用时，末端化学吸附状态可以仅以很小的活化能转变为桥接化学吸附状态。物理吸附、末端吸附和桥接吸附状态的频率分析表明，吸附的 O ₂伸缩频率分别接近 1400、1300 和 900 cm ^-1。