Hot atom chemistry: Oxygen at stepped platinum surfaces

Groß, Axel

doi:10.1016/j.apsadv.2022.100240

Cited by 5 publications

(4 citation statements)

References 72 publications

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“…[82] During this process, a significant portion of the released energy may be transformed into kinetic energy of the dissociated products, resulting in the formation of "hot" O atoms. [83][84][85][86] To explore the transient motion of "hot" O atoms, STM and firstprinciple-based molecular dynamics simulations are regarded as the preferred tools. [87,88] An STM study of the O 2 /Al(111) system showed that pairs of O atoms separated by approximately 5 Å.…”

Section: Oxygen Atoms Diffusion On Metal Surfacesmentioning

confidence: 99%

Advances in the Dynamics of Adsorbate Diffusion on Metal Surfaces: Focus on Hydrogen and Oxygen

Gu,

Lin

2024

ChemPhysChem

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Adsorbates on metal surfaces are typically formed from the dissociative chemisorption of molecules occurring at gas‐solid interfaces. These adsorbed species exhibit unique diffusion behaviors on metal surfaces, which are influenced by their translational energy. They play crucial roles in various fields, including heterogeneous catalysis and corrosion. This review examines recent theoretical advancements in understanding the diffusion dynamics of adsorbates on metal surfaces, with a specific emphasis on hydrogen and oxygen atoms. The diffusion processes of adsorbates on metal surfaces involve two energy transfer mechanisms: surface phonons and electron‐hole pair excitations. This review also surveys new theoretical methods, including the characterization of the electron‐hole pair excitation within electronic friction models, the acceleration of quantum chemistry calculations through machine learning, and the treatment of atomic nuclear motion from both quantum mechanical and classical perspectives. Furthermore, this review offers valuable insights into how energy transfer, nuclear quantum effects, supercell sizes, and the topography of potential energy surfaces impact the diffusion behavior of hydrogen and oxygen species on metal surfaces. Lastly, some preliminary research proposals are presented.

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Section: Oxygen Atoms Diffusion On Metal Surfacesmentioning

confidence: 99%

Advances in the Dynamics of Adsorbate Diffusion on Metal Surfaces: Focus on Hydrogen and Oxygen

Gu,

Lin

2024

ChemPhysChem

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“…During the progress of this reaction, the O 2 molecules are thermally dissociated to produce hot oxygen atoms. Subsequently, the hot O atoms reacts with the adsorbed CO molecules on the surface. , Hot O atoms for CO oxidation could be produced when the Pt surface coadsorbed with O 2 and CO was irradiated by a laser. − It has also been proposed that hot O atoms can be produced when O 2 molecules impinge the surface of the substrate. , Lo and co-workers studied the hopping of the O atoms produced following the complete decomposition of H 2 O on Si(111) …”

Section: Introductionmentioning

confidence: 99%

“…23−26 It has also been proposed that hot O atoms can be produced when O 2 molecules impinge the surface of the substrate. 27,28 Lo and co-workers studied the hopping of the O atoms produced following the complete decomposition of H 2 O on Si(111). 29 The direct chlorination of ethene to yield 1,2-dichloroethane is a classical bimolecular reaction.…”

Section: Introductionmentioning

confidence: 99%

“…Hot atoms can also be produced when the adsorbed molecules are dissociated by heat or photon on the surface. − Ertl and co-workers used low-temperature scanning tunneling microscopy (STM) to study and prove the existence of hot atoms following the dissociation of the chemisorbed O 2 molecule on Pt(111) . The oxidation of CO on Pt has been reported to proceed via a two-step reaction pathway (O 2 → 2O, O + CO → CO 2 ).…”

Section: Introductionmentioning

confidence: 99%

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Direct Chlorination of Ethene on ZnO (0001̅) by Hot Chlorine Atoms

et al. 2023

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The interaction between ethene and Cl2 on ZnO(0001̅) has been investigated using X-ray photoelectron spectroscopy (XPS), temperature-programmed desorption (TPD), and density functional theory (DFT) calculations. At 110 K, the Cl2 molecule is perpendicularly adsorbed on ZnO(0001̅). Upon heating, Cl2 is dissociated on the surface in the temperature range of 200–230 K. When the surface coadsorbed with Cl2 and ethene is heated, the desorption of 1,2-dichloroethane is observed at ∼230 K. The desorption temperature is comparable to the dissociation temperature of Cl2 on ZnO(0001̅). Ethene does not react with Cl atoms chemisorbed on ZnO(0001̅). We propose that “hot” Cl atoms, which are produced during thermal dissociation of Cl2, promote the direct chlorination of C2H4. The energy of the hot Cl atoms is calculated to be maximum 27.5 kcal/mole higher than the energy of the chemisorbed Cl atoms.

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Ab initio molecular dynamics study of interactions between isolated polyhedral oligomeric silsesquioxane trisilanols and aluminum

Choudhuri,

Lee

2024

Computational Materials Science

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Hot atom chemistry: Oxygen at stepped platinum surfaces

Cited by 5 publications

References 72 publications

Advances in the Dynamics of Adsorbate Diffusion on Metal Surfaces: Focus on Hydrogen and Oxygen

Advances in the Dynamics of Adsorbate Diffusion on Metal Surfaces: Focus on Hydrogen and Oxygen

Direct Chlorination of Ethene on ZnO (0001̅) by Hot Chlorine Atoms

Ab initio molecular dynamics study of interactions between isolated polyhedral oligomeric silsesquioxane trisilanols and aluminum

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