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Lee, Han Myoung
Center for Superfunctional Materials
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CO Capture and Conversion to HOCO Radical by Ionized Water Clusters

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dc.contributor.author Lee, Han Myoung ko
dc.contributor.author Youn, Il-Seung ko
dc.contributor.author Kim, Kwang S. ko
dc.date.available 2014-10-02T08:51:46Z -
dc.date.created 2014-10-02 ko
dc.date.issued 2014-09 ko
dc.identifier.citation JOURNAL OF PHYSICAL CHEMISTRY A, v.118, no.35, pp.7274 - 7279 ko
dc.identifier.issn 1089-5639 ko
dc.identifier.uri https://scholarworks.unist.ac.kr/handle/201301/6830 -
dc.description.abstract The CO molecule can interact with the hydroxyl radical ((OH)-O-center dot) via either a weak noncovalent interaction or strong covalent bonding. Upon the ionization of neutral water clusters, the resulting water duster cations produce protonated water clusters and hydroxyl radicals. In this regard, we investigate the interactions of a CO molecule with water dimer and trimer cations using density functional theory (DFT), Moller-Plesset second-order perturbation theory (MP2), and coupled duster theory with single, double, and perturbative triple excitations [CCSD(T)]. It is found that the reaction products of CO by the water dimer and trimer cations form a HOCO radical solvated by a protonated water monomer and dimer, respectively. These radicals are useful intermediates to make oxalic acids, formic acids, metal ligands, and so on, which is important in green chemistry. ko
dc.description.statementofresponsibility close -
dc.language 영어 ko
dc.publisher AMER CHEMICAL SOC ko
dc.title CO Capture and Conversion to HOCO Radical by Ionized Water Clusters ko
dc.type ARTICLE ko
dc.identifier.scopusid 2-s2.0-84949135844 ko
dc.identifier.wosid 000341337800013 ko
dc.type.rims ART ko
dc.description.wostc 0 *
dc.description.scopustc 0 *
dc.date.tcdate 2015-05-06 *
dc.date.scptcdate 2014-10-14 *
dc.identifier.doi 10.1021/jp410927a ko
dc.identifier.url http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=84907397148 ko
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