dc.contributor.author | Kuklin, Mikhail | |
dc.contributor.author | Honkala, Karoliina | |
dc.contributor.author | Häkkinen, Hannu | |
dc.date.accessioned | 2019-04-12T10:27:51Z | |
dc.date.available | 2019-04-12T10:27:51Z | |
dc.date.issued | 2019 | |
dc.identifier.citation | 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. <i>Journal of Physical Chemistry C</i>, <i>123</i>(13), 7758-7765. <a href="https://doi.org/10.1021/acs.jpcc.8b06378" target="_blank">https://doi.org/10.1021/acs.jpcc.8b06378</a> | |
dc.identifier.other | CONVID_28251218 | |
dc.identifier.other | TUTKAID_78754 | |
dc.identifier.uri | https://jyx.jyu.fi/handle/123456789/63476 | |
dc.description.abstract | 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. | fi |
dc.format.mimetype | application/pdf | |
dc.language.iso | eng | |
dc.publisher | American Chemical Society | |
dc.relation.ispartofseries | Journal of Physical Chemistry C | |
dc.rights | CC BY 4.0 | |
dc.subject.other | ohutkalvot | fi |
dc.subject.other | adsorptio | fi |
dc.subject.other | hiilidioksidi | fi |
dc.subject.other | rikkidioksidi | fi |
dc.subject.other | formaldehydi | fi |
dc.subject.other | laskennallinen kemia | fi |
dc.subject.other | thin films | fi |
dc.subject.other | adsorption | fi |
dc.subject.other | carbon dioxide | fi |
dc.subject.other | sulphur dioxide | fi |
dc.subject.other | formaldehyde | fi |
dc.subject.other | computational chemistry | fi |
dc.title | A Computational Study of Adsorption of CO2, SO2, and H2CO on Free-Standing and Molybdenum-Supported CaO Films | |
dc.type | article | |
dc.identifier.urn | URN:NBN:fi:jyu-201904092113 | |
dc.contributor.laitos | Fysiikan laitos | fi |
dc.contributor.laitos | Kemian laitos | fi |
dc.contributor.laitos | Department of Physics | en |
dc.contributor.laitos | Department of Chemistry | en |
dc.contributor.oppiaine | Fysikaalinen kemia | fi |
dc.contributor.oppiaine | Nanoscience Center | fi |
dc.contributor.oppiaine | Physical Chemistry | en |
dc.contributor.oppiaine | Nanoscience Center | en |
dc.type.uri | http://purl.org/eprint/type/JournalArticle | |
dc.date.updated | 2019-04-09T09:15:12Z | |
dc.type.coar | http://purl.org/coar/resource_type/c_2df8fbb1 | |
dc.description.reviewstatus | peerReviewed | |
dc.format.pagerange | 7758-7765 | |
dc.relation.issn | 1932-7447 | |
dc.relation.numberinseries | 13 | |
dc.relation.volume | 123 | |
dc.type.version | publishedVersion | |
dc.rights.copyright | © 2018 American Chemical Society | |
dc.rights.accesslevel | openAccess | fi |
dc.relation.grantnumber | 294217 | |
dc.subject.yso | laskennallinen kemia | |
dc.subject.yso | formaldehydi | |
dc.subject.yso | ohutkalvot | |
dc.subject.yso | adsorptio | |
dc.subject.yso | rikkidioksidi | |
dc.subject.yso | hiilidioksidi | |
dc.format.content | fulltext | |
jyx.subject.uri | http://www.yso.fi/onto/yso/p23053 | |
jyx.subject.uri | http://www.yso.fi/onto/yso/p16085 | |
jyx.subject.uri | http://www.yso.fi/onto/yso/p16644 | |
jyx.subject.uri | http://www.yso.fi/onto/yso/p13395 | |
jyx.subject.uri | http://www.yso.fi/onto/yso/p5730 | |
jyx.subject.uri | http://www.yso.fi/onto/yso/p4728 | |
dc.rights.url | https://creativecommons.org/licenses/by/4.0/ | |
dc.relation.doi | 10.1021/acs.jpcc.8b06378 | |
dc.relation.funder | Suomen Akatemia | fi |
dc.relation.funder | Research Council of Finland | en |
jyx.fundingprogram | Akatemiaprofessorin tutkimuskulut, SA | fi |
jyx.fundingprogram | Research costs of Academy Professor, AoF | en |
jyx.fundinginformation | This 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. | |
dc.type.okm | A1 | |