A Computational Study of Adsorption of CO2, SO2, and H2CO on Free-Standing and Molybdenum-Supported CaO Films
Kuklin, M., Honkala, K., & Häkkinen, H. (2019). A Computational Study of Adsorption of CO2, SO2, and H2CO on Free-Standing and Molybdenum-Supported CaO Films. Journal of Physical Chemistry C, 123(13), 7758-7765. https://doi.org/10.1021/acs.jpcc.8b06378
Published inJournal of Physical Chemistry C
© 2018 American Chemical Society
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.
PublisherAmerican Chemical Society
Publication in research information system
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Related funder(s)Academy of Finland
Funding program(s)Research costs of Academy Professor, AoF
Additional information about fundingThis work was financially supported by the Academy of Finland (Project 294217 and Academy Professorship to H.H.). Computer resources from Finnish IT Center for Science are gratefully acknowledged. We thank A. Bazhenov for useful discussions.
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