The interaction of reactants with catalysts has always been an important subject for catalytic reactions.As a promising catalyst with versatile applications,titania has been intensively studied for decades.In this wor...The interaction of reactants with catalysts has always been an important subject for catalytic reactions.As a promising catalyst with versatile applications,titania has been intensively studied for decades.In this work we have investigated the role of bridge bonded oxygen vacancy(O_(v))in methyl groups and carbon monoxide(CO)adsorption on rutile TiO_(2)(110)(R-TiO_(2)(110))with the temperature programmed desorption technique.The results show a clear different tendency of the desorption of methyl groups adsorbed on bridge bonded oxygen(O_(b)),and CO molecules on the five coordinate Ti^(4+)sites(Ti_(5c))as the Ovconcentration changes,suggesting that the surface defects may have crucial influence on the absorption of species on different sites of R-TiO_(2)(110).展开更多
The bridging Re-Xe-Re bond with a remarkable stability is firstly predicted. The average binding energies for Re-Xe bond in RezCpz（PF3）4Xe with bridging Xe are calculated to be higher than that in ReCp（CO）2Xe, ReC...The bridging Re-Xe-Re bond with a remarkable stability is firstly predicted. The average binding energies for Re-Xe bond in RezCpz（PF3）4Xe with bridging Xe are calculated to be higher than that in ReCp（CO）2Xe, ReCp（CO）（PF3）Xe and ReCp（PF3）2Xe with terminal Xe. The interaction between two ReCp（PF3）2 fragments provides an additional contribution for the stability of bridging Re-Xe-Re bond. Besides, the RezCp2（PF3）4Xe isomers with bridging Xe are also stable in energy than the isomers with bridging PF3. As the terminal Re-Xe bond was found to exist in experiments, the more stable bridging Re-Xe-Re bond might be existent under similar or even milder condition.展开更多
The molecular orbitals obtained from conventional quantum chemistry calculations, are expressed in terms of symmetrized valence bond functions of fragment, and a direct picture of chemical bonding can be drawn easily....The molecular orbitals obtained from conventional quantum chemistry calculations, are expressed in terms of symmetrized valence bond functions of fragment, and a direct picture of chemical bonding can be drawn easily. This method is utilized, together with extended Huckel calculations, to interpret the bonding properties of a centipede-like chain structure for novel laser-producing boranes B3k+pH5k+p+3- which is constructed from the repeated unit B3H5 linked to each other by three B-H-B bonds.展开更多
The nature of the Ga-Ga bonding in Na2[Arx＊GaGaArx＊] （Arx＊ = C6H3-2,6-（C6Hs）2） has been investigated and compared with that of in Hz[Arx＊GaGaArx＊] using electron localization function （ELF） and orbital anal...The nature of the Ga-Ga bonding in Na2[Arx＊GaGaArx＊] （Arx＊ = C6H3-2,6-（C6Hs）2） has been investigated and compared with that of in Hz[Arx＊GaGaArx＊] using electron localization function （ELF） and orbital analysis. The calculation results show that in Na2[Arx＊GaGaArx＊], the Ga-Ga interaction is a non-classical triple bond, the heart of Na2[Arx＊GaGaArx＊] is the Ga2Na2 cluster rather than a simple Ga-Ga bond, and the contribution of the sodium atoms to the short Ga-Ga bond length is considerable. As the two sodium atoms are substituted by two hydrogen atoms, the Ga-Ga bond is replaced by two 3-center, 2-electron （3c-2e） Ga-H-Ga covalent bridged bonding.展开更多
基金supported by the National Natural Science Foundation of China (No.21973084 and No.21803056)。
文摘The interaction of reactants with catalysts has always been an important subject for catalytic reactions.As a promising catalyst with versatile applications,titania has been intensively studied for decades.In this work we have investigated the role of bridge bonded oxygen vacancy(O_(v))in methyl groups and carbon monoxide(CO)adsorption on rutile TiO_(2)(110)(R-TiO_(2)(110))with the temperature programmed desorption technique.The results show a clear different tendency of the desorption of methyl groups adsorbed on bridge bonded oxygen(O_(b)),and CO molecules on the five coordinate Ti^(4+)sites(Ti_(5c))as the Ovconcentration changes,suggesting that the surface defects may have crucial influence on the absorption of species on different sites of R-TiO_(2)(110).
基金supported by the National Natural Science Foundation of China (21273093, 21301041, 51476049)the Natural Science Foundation of Heilongjiang Province of China (B201409)the Doctoral Scientific Research Foundation of Harbin University of Commerce (13DL019)
文摘The bridging Re-Xe-Re bond with a remarkable stability is firstly predicted. The average binding energies for Re-Xe bond in RezCpz（PF3）4Xe with bridging Xe are calculated to be higher than that in ReCp（CO）2Xe, ReCp（CO）（PF3）Xe and ReCp（PF3）2Xe with terminal Xe. The interaction between two ReCp（PF3）2 fragments provides an additional contribution for the stability of bridging Re-Xe-Re bond. Besides, the RezCp2（PF3）4Xe isomers with bridging Xe are also stable in energy than the isomers with bridging PF3. As the terminal Re-Xe bond was found to exist in experiments, the more stable bridging Re-Xe-Re bond might be existent under similar or even milder condition.
基金Project supported financially by the National Natural Science Foundation of China.
文摘The molecular orbitals obtained from conventional quantum chemistry calculations, are expressed in terms of symmetrized valence bond functions of fragment, and a direct picture of chemical bonding can be drawn easily. This method is utilized, together with extended Huckel calculations, to interpret the bonding properties of a centipede-like chain structure for novel laser-producing boranes B3k+pH5k+p+3- which is constructed from the repeated unit B3H5 linked to each other by three B-H-B bonds.
基金supported by the National Natural Science Foundation of China (20973053, 21073051, 21102033, 21171047)the Natural Science Foundation of Hebei Province (B2010000371,B2011205058,B2010000368)the Education Department Foundation of Hebei Province (ZD2010126)
文摘The nature of the Ga-Ga bonding in Na2[Arx＊GaGaArx＊] （Arx＊ = C6H3-2,6-（C6Hs）2） has been investigated and compared with that of in Hz[Arx＊GaGaArx＊] using electron localization function （ELF） and orbital analysis. The calculation results show that in Na2[Arx＊GaGaArx＊], the Ga-Ga interaction is a non-classical triple bond, the heart of Na2[Arx＊GaGaArx＊] is the Ga2Na2 cluster rather than a simple Ga-Ga bond, and the contribution of the sodium atoms to the short Ga-Ga bond length is considerable. As the two sodium atoms are substituted by two hydrogen atoms, the Ga-Ga bond is replaced by two 3-center, 2-electron （3c-2e） Ga-H-Ga covalent bridged bonding.
