DFT Calculations of the Adsorption States of O2 on OH/H2O
2020年8月15日 · 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.
Adsorption and diffusion of oxygen on metal surfaces studied by …
2021年1月30日 · Atomic oxygen adsorption with numbers of vacancies (Fig. 7), the substitutional atoms, such as Cr atoms, Mo (Fig. 8), and K atom on metal surfaces, have been studied the effect of oxygen adsorption using density functional theory (DFT) calculations. The results of the current researches lead us think that the adsorption of oxygen at the ...
Adsorption and dissociation of O2 on MoO2(11) surfaces: a DFT …
The adsorption and dissociation of O 2 on MoO 2 (11) surfaces were studied by density functional theory (DFT). The results show that O 2 molecules prefer to be adsorbed on the five-coordinated Mo top sites. Density of states analysis shows strong hybridization of Mo 4d orbitals and O 2p orbitals in the Mo–O bond.
Ab initio study of the adsorption of O, O2, H2O and H2O2 on …
2024年10月1日 · We investigate computationally the adsorption of various species on its three most stable surfaces: (111), (110), and (100), with emphasis on incorporating a full non-collinear PBE+U approach. Various species, namely O, O 2, H 2 O and H 2 O 2 are considered due to their relevance for the oxidation of UO 2.
Dissociative adsorption of O2 on strained Pt(111) - RSC Publishing
2018年6月21日 · We show that strain is a very powerful tool for tuning the thermodynamic and kinetic properties of oxygen adsorption, dissociation and surface bucking of metal surfaces, which are crucial for understanding the catalytic properties and …
DFT study on the interaction of H2O and O2 with α-Fe2O3 (001) …
2021年6月1日 · Herein, we investigated the interactions of α-Fe 2 O 3 surface with water and oxygen by the density functional theory (DFT) calculations, including adsorption models, adsorption energies, density of states (DOS), Mulliken population analysis and electron density.
First Principles Study of Molecular O2 Adsorption on the PdO(101 ...
2016年9月7日 · In this paper, key goals are to identify the different O 2 adsorption configurations on PdO (101) associated with the β 1 and β 2 peaks and predict their adsorption strength using DFT. We focus on how to predict more accurate energies of the O 2 /PdO system using DFT with different functionals by comparison with the TPD results.
DFT Calculations of the Adsorption States of O2 on OH/H2O …
In the present work, DFT calculations have been performed to study the adsorption of O 2 on the Pt(111). Pt(111) was simulated as OH/H 2 O-covered surfaces. The computational results reveal three adsorbed states of O 2 on OH/H 2 O-covered platinum surfaces: physisorbed O 2 , tilted end-on chemisorbed O 2 , and bridging chemisorbed O 2 .
Dynamic Study of O2 Adsorption and Dissociation on Pd Low …
At low coverage, O 2 prefers to dissociate on the Pd (100) and (110) surfaces; however, at high coverage, it can stably adsorb in the H−B−H site on the Pd (111) surface and more molecular states are found.
A DFT study of the adsorption of O2 and H2O on Al(111) surfaces
2016年6月6日 · Using first-principles calculations that are based on density functional theory, the molecular and dissociative adsorptions of O2 and H2O on a clean and O pre-adsorbed Al (111) surface were systematically investigated. The van der Waals dispersion correction is considered for the molecular adsorption of H2O.