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dc.contributor.authorChang, Ching Yien_US
dc.contributor.authorChen, Hsin-Tsungen_US
dc.contributor.authorLin, M. C.en_US
dc.date.accessioned2019-04-02T05:59:39Z-
dc.date.available2019-04-02T05:59:39Z-
dc.date.issued2009-04-16en_US
dc.identifier.issn1932-7447en_US
dc.identifier.urihttp://dx.doi.org/10.1021/jp810635hen_US
dc.identifier.urihttp://hdl.handle.net/11536/149766-
dc.description.abstractThe adsorption and reactions of the monomer and dimer of nitric acid on TiO2 rutile (110) and anatase (101) surfaces have been studied by first-principles density functional theory with ultrasoft pseudopotential approximation. The most stable configuration of HNO3 on the rutile surface is a molecular monodentate adsorbed on the 5-fold coordinated Ti atom with the hydrogen bonded to a neighboring surface bridging oxygen with the adsorption energy of 6.7 kcal/mol. It can dissociate its H atom to a nearest bridged oxygen with almost no barrier to produce NO3(a) + H(a). The rotation of NO3 requires a barrier of 12.2 kcal/mol to form the didentate configuration, Ti-5c-ON(O)-Ti5cH-O-2,(a), which adsorbs on two 5-fold coordinated Ti atoms with the adsorption energy of 16.5 kcal/mol. In the case of the adsorption of 2HNO(3) molecules, the most stable configuration, 2(Ti-5c-ON(O)OH...O-2c(a)), has a structure similar to two single HNO3 adsorbates on two 5-fold coordinated Ti atoms with the adsorption energy of 12.8 kcal/mol, which is about twice that of the single HNO3 molecule. The result suggests that the interaction of the two planar HNO3 adsorbates is negligible. The dehydration from 2(Ti-5c-ON(O)OH...O(2)c(a)) forming N2O5(a) + H2O(a) requires an energy barrier of 46.2 kcal/mol, indicating that the dimerization of the two HNO3(a) is difficult. Similar adsorption phenomena appear on the anatase (101) surface. In addition, we find that the coadsorption of hydrogen plays a significant role in the adsorption energies of adsorbates, especially for the NO3 radical, which may be employed as a linker between semiconductor quantum dots such as InN and the TiO2 surface.en_US
dc.language.isoen_USen_US
dc.titleAdsorption Configurations and Reactions of Nitric Acid on TiO2 Rutile (110) and Anatase (101) surfacesen_US
dc.typeArticleen_US
dc.identifier.doi10.1021/jp810635hen_US
dc.identifier.journalJOURNAL OF PHYSICAL CHEMISTRY Cen_US
dc.citation.volume113en_US
dc.citation.spage6140en_US
dc.citation.epage6149en_US
dc.contributor.department應用化學系分子科學碩博班zh_TW
dc.contributor.departmentInstitute of Molecular scienceen_US
dc.identifier.wosnumberWOS:000265030200040en_US
dc.citation.woscount16en_US
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