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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

DC Field Value Language Lee, Han Myoung ko Youn, Il-Seung ko Kim, Kwang S. ko 2014-10-02T08:51:46Z - 2014-10-02 ko 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 -
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 * 2015-05-06 * 2014-10-14 *
dc.identifier.doi 10.1021/jp410927a ko
dc.identifier.url ko
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