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RESEARCH PRODUCT

A Computational Study of Adsorption of CO2, SO2, and H2CO on Free-Standing and Molybdenum-Supported CaO Films

Karoliina HonkalaMikhail S. KuklinHannu Häkkinen

subject

hiilidioksidiMaterials scienceOxidechemistry.chemical_element02 engineering and technology010402 general chemistry01 natural scienceslaw.inventionCatalysisMetalchemistry.chemical_compoundAdsorptionlawMoleculePhysical and Theoretical Chemistryta116ta114carbon dioxide021001 nanoscience & nanotechnologylaskennallinen kemiacomputational chemistry0104 chemical sciencesSurfaces Coatings and FilmsElectronic Optical and Magnetic MaterialsGeneral EnergyChemical engineeringchemistryrikkidioksidithin filmsMolybdenumadsorptionvisual_artvisual_art.visual_art_mediumsulphur dioxideformaldehydeDensity functional theoryScanning tunneling microscopeohutkalvot0210 nano-technologyadsorptioformaldehydi

description

Oxide films play a significant role in a wide range of fields from catalysis to solar cell materials. CaO films are promising sorbents for many environmentally harmful molecules. Here, we report a systematic investigation of adsorption of CO2, SO2, and H2CO on bulk and Mo-supported CaO(100) films using density functional theory. Significant effects on adsorption energy, charge transfer to the molecules, and degree of the C–O bond activation were demonstrated on Mo-supported CaO films by changing the film thickness, composition, and the strength and direction of an applied external electric field. These findings are relevant for interpreting results from scanning tunneling microscopy of small molecules on metal–supported oxide films and may be useful for better control of the properties of metal oxides, enabling a wide range of potential applications.

yearjournalcountryeditionlanguage
2018-09-03Journal of Physical Chemistry C
10.1021/acs.jpcc.8b06378https://doi.org/10.1021/acs.jpcc.8b06378