Fullerenes （C60/C70） linked up to Ni-doped ZnS through the medium of an amphalic polymer polyvinyl pyrrolidone （PVP） to form a new kind of photocatalyst for hydrogen evolution from aqueous Na2S/Na2SO3 solution und...Fullerenes （C60/C70） linked up to Ni-doped ZnS through the medium of an amphalic polymer polyvinyl pyrrolidone （PVP） to form a new kind of photocatalyst for hydrogen evolution from aqueous Na2S/Na2SO3 solution under visible light irradiation, the photocatalytic activities of this novel photocatalyst C60/C70-PVP- Zn0.999Ni0.001S are 3-5 fold higher compared with that of precurse catalyst Zn0.999Ni0.001S. This result could be attributed to Schottky barrier layer built between C60/C70 and Zn0.999Ni0.001S due to the electro-negativity of C60 and characteristic of being used as a multiple electron acceptor. C60 or C60/C70 its moiety, with its low energy first excited singlet state, is a good energy acceptor and in addition readily accepts multiple electrons, making it a potential electron accumulate as we know, which could protect the separation between electrons and holes against combination. This is an important reason for the marked increase of amount of H2 evolution during the photocatalytic process for the composite system C60/C70-PVP- Zn0.999Ni0.001S.展开更多
Multiconfigurational second order perturbation theory was employed in order to describe the ground and excited states of C60^-n. Different choices of the active spaces are discussed and the possibility to apply multic...Multiconfigurational second order perturbation theory was employed in order to describe the ground and excited states of C60^-n. Different choices of the active spaces are discussed and the possibility to apply multiconfigurational theory to study C12o is investigated. The calculations were performed for all possible spin states （for selected charge） and show the preference of low spin state. The energy difference between two C60^-3 and pairs C60^-1- C60^-5 and C60^-2- C60^-4 shows that the probability to create a charge alternation in fullerides is small.展开更多
基金Key Project of Chinese Ministry of Education （No. 105105）, Program for New Century Excellent Talents in University of Chinese Ministry of Education （No. NCET-04-0643）, and the Taishan Mountain Scholar Construction Engineering Special Fund of Shandong Province, China.
文摘Fullerenes （C60/C70） linked up to Ni-doped ZnS through the medium of an amphalic polymer polyvinyl pyrrolidone （PVP） to form a new kind of photocatalyst for hydrogen evolution from aqueous Na2S/Na2SO3 solution under visible light irradiation, the photocatalytic activities of this novel photocatalyst C60/C70-PVP- Zn0.999Ni0.001S are 3-5 fold higher compared with that of precurse catalyst Zn0.999Ni0.001S. This result could be attributed to Schottky barrier layer built between C60/C70 and Zn0.999Ni0.001S due to the electro-negativity of C60 and characteristic of being used as a multiple electron acceptor. C60 or C60/C70 its moiety, with its low energy first excited singlet state, is a good energy acceptor and in addition readily accepts multiple electrons, making it a potential electron accumulate as we know, which could protect the separation between electrons and holes against combination. This is an important reason for the marked increase of amount of H2 evolution during the photocatalytic process for the composite system C60/C70-PVP- Zn0.999Ni0.001S.
文摘Multiconfigurational second order perturbation theory was employed in order to describe the ground and excited states of C60^-n. Different choices of the active spaces are discussed and the possibility to apply multiconfigurational theory to study C12o is investigated. The calculations were performed for all possible spin states （for selected charge） and show the preference of low spin state. The energy difference between two C60^-3 and pairs C60^-1- C60^-5 and C60^-2- C60^-4 shows that the probability to create a charge alternation in fullerides is small.
