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Adsorption dynamics of O₂ on Cu(111): a supersonic molecular beam study.

ABSTRACT: We have studied the adsorption of O₂ on Cu(111) using supersonic molecular beam techniques. For incident energies ranging between 100 and 400 meV, we have determined the sticking probability as a function of angle of incidence, surface temperature, and coverage. Initial sticking probabilities range from near 0 to 0.85 with an onset near 100 meV, making Cu(111) considerably less reactive than Cu(110) and Cu(100). Normal energy scaling applies and reactivity increases appreciably over the entire range of surface temperatures from 90 to 670 K. A strictly linearly decreasing coverage dependence on sticking precludes adsorption and dissociation via an extrinsic or long-lived mobile precursor state. We cannot exclude that sticking also occurs molecularly at the lowest surface temperatures. However, all tell tales from our experiments suggest that sticking is predominantly direct and dissociative. Comparison to earlier data shows implications for the relative reactivity of Cu(111) vs. Cu/Ru(0001) overlayers.

SUBMITTER: Zhang D

PROVIDER: S-EPMC10231304 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature

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Adsorption dynamics of O<sub>2</sub> on Cu(111): a supersonic molecular beam study.

Zhang Diyu D Jansen Charlotte C Kleyn Aart W AW Juurlink Ludo B F LBF

Physical chemistry chemical physics : PCCP 20230531 21

We have studied the adsorption of O<sub>2</sub> on Cu(111) using supersonic molecular beam techniques. For incident energies ranging between 100 and 400 meV, we have determined the sticking probability as a function of angle of incidence, surface temperature, and coverage. Initial sticking probabilities range from near 0 to 0.85 with an onset near 100 meV, making Cu(111) considerably less reactive than Cu(110) and Cu(100). Normal energy scaling applies and reactivity increases appreciably over t ...[more]

PMID: 37199030

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Project description:All the channels of the reaction dynamics of gas-phase H (or D) atoms with D (or H) atoms adsorbed onto a Cu(111) surface have been studied by quasiclassical constant energy molecular dynamics simulations. The surface is flexible and is prepared at different temperature values, such as 30 K, 94 K, and 160 K. The adsorbates were distributed randomly on the surface to create 0.18 ML, 0.28 ML, and 0.50 ML of coverages. The multi-layer slab is mimicked by a many-body embedded-atom potential energy function. The slab atoms can move according to the exerted external forces. Treating the slab atoms non-rigid has an important effect on the dynamics of the projectile atom and adsorbates. Significant energy transfer from the projectile atom to the surface lattice atoms takes place especially during the first impact that modifies significantly the details of the dynamics of the collisions. Effects of the different temperatures of the slab are investigated in this study. Interaction between the surface atoms and the adsorbates is modeled by a modified London-Eyring-Polanyi-Sato (LEPS) function. The LEPS parameters are determined by using the total energy values which were calculated by a density functional theory and a generalized gradient approximation for an exchange-correlation energy for many different orientations, and locations of one- and two-hydrogen atoms on the Cu(111) surface. The rms value of the fitting procedure is about 0.16 eV. Many different channels of the processes on the surface have been examined, such as inelastic reflection of the incident hydrogen, subsurface penetration of the incident projectile and adsorbates, sticking of the incident atom on the surface. In addition, hot-atom and Eley-Rideal direct processes are investigated. The hot-atom process is found to be more significant than the Eley-Rideal process. Furthermore, the rate of subsurface penetration is larger than the sticking rate on the surface. In addition, these results are compared and analyzed as a function of the surface temperatures.

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Adsorption dynamics of O₂ on Cu(111): a supersonic molecular beam study.

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Adsorption dynamics of O<sub>2</sub> on Cu(111): a supersonic molecular beam study.

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Adsorption dynamics of O2 on Cu(111): a supersonic molecular beam study.

Publications

Adsorption dynamics of O<sub>2</sub> on Cu(111): a supersonic molecular beam study.

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OmicsDI is part of the ELIXIR infrastructure

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Adsorption dynamics of O₂ on Cu(111): a supersonic molecular beam study.