Adsorption and diffusion of oxygen on metal surfaces studied …
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 ...
Direct correlation of oxygen adsorption on platinum-electrolyte …
Using highly accurate molecular dynamics (MD) simulation with the Interface force field (0.1 kilocalories per mole), we elucidated the mechanism of adsorption of molecular oxygen on regular and irregular platinum surfaces and nanostructures, followed by local density functional theory (DFT) calculations.
Adsorptive-dissolution of O2 into the potential nanospace of a …
2024年11月22日 · A densely fluorinated nanospace demonstrates the integration of adsorption and dissolution, so-called “adsorptive-dissolution”, which enables selective adsorption of O2 over Ar.
Unveiling O2 adsorption on non-metallic active site for selective ...
Photocatalytic oxygen reduction reaction (ORR) offers a promising pathway for sustainable hydrogen peroxide (H 2 O 2) production but faces challenges in developing catalysts with good ORR selectivity. Herein, we report that tailoring O 2 adsorption on non-metallic active sites can optimize ORR selectivity. This concept is demonstrated on three ...
Selective Adsorption of Oxygen from Humid Air in a …
2024年1月26日 · We develop an optimized synthesis for the material to access a high density of trigonal pyramidal Cu I sites, and we show that this material reversibly captures O 2 from air at 25 °C, even in the presence of water.
Pauling-type adsorption of O2 induced electrocatalytic singlet oxygen …
2022年9月22日 · We propose that Pauling-type configuration of O 2 not only lowers the overall activation energy barrier, but also alters the reaction pathway to form 1 O 2 instead of H 2 O, which is the key...
Adsorption and Diffusion of Oxygen on Pure and Partially …
2022年6月22日 · We obtained 3D potential energy surfaces for adsorption of O 2 on 11 common pristine and partially oxidized (hkl) surfaces of Ni and Al in picometer resolution and high accuracy of 0.1 kcal/mol, identified binding sites, and surface mobility from 25 to 300 °C. We explain relative oxidation rates and parameters for oxide growth.
Adsorption and activation of molecular oxygen over atomic ... - Nature
2020年8月11日 · Here, we achieve selective oxygen (O2) activation by utilising a framework of cerium (Ce) cations to reduce the energy of 3d orbitals of isolated copper (Cu) sites.
Spin-Orientation-Dependent O2 Adsorption Mechanism in Fe …
3 天之前 · Iron and nitrogen codoped carbon (Fe–N–C) catalysts are promising non-noble catalysts for the electrochemical oxygen reduction reaction (ORR) that is technologically important for fuel cells. As the initial and presumably rate-determining step for the ORR on Fe–N–C catalysts, O2 adsorption on FeN4 sites attracts extensive interest. Provided that both Fe ions and O2 molecules are ...
Investigation of the adsorption behavior of Cl and O2 on Al (111 ...
2 天之前 · Compared with the pre-adsorption structure in Fig. 3, after the oxygen is adsorbed on the Al (111) surface, the O 2 is dissociated into two O atoms at the four adsorption sites. When O 2 is adsorbed at the Bridge site, the oxygen molecule is dissociated, and the two oxygen atoms are bonded to the four Al atoms on the surface.