Complexes in the Photocatalytic Reaction of CO2 and H2O: Theoretical Studies
نویسندگان
چکیده
Complexes (H(2)O/CO(2), e-(H(2)O/CO(2)) and h(+)-(H(2)O/CO(2))) in the reaction system of CO(2) photoreduction with H(2)O were researched by B3LYP and MP2 methods along with natural bond orbital (NBO) analysis. Geometries of these complexes were optimized and frequencies analysis performed. H(2)O/CO(2) captured photo-induced electron and hole produced e-(H(2)O/CO(2)) and h(+)-(H(2)O/CO(2)), respectively. The results revealed that CO(2) and H(2)O molecules could be activated by the photo-induced electrons and holes, and each of these complexes possessed two isomers. Due to the effect of photo-induced electrons, the bond length of C=O and H-O were lengthened, while H-O bonds were shortened, influenced by holes. The infrared (IR) adsorption frequencies of these complexes were different from that of CO(2) and H(2)O, which might be attributed to the synergistic effect and which could not be captured experimentally.
منابع مشابه
Synthesis and Solution Complexation Studies of a new Schiff base Ligand
A new Schiff base ligand, 2,2'-{pyridine-2,6-diylbis[nitrilo(E)methylylidene]}bis(4 bromophenol),has been synthesized by reaction of the 2,6-diamino pyridine with 5-bromo salicylaldehyde at ethanolunder refluxing. The structure of the synthesized compound resulted from the IR, 1HNMR, MS andUV spectroscopy and elemental analysis data. Formation Constant (kf) value of it’s complexes withCu2+, Ni2...
متن کاملSynthesis, Characterization and Theoretical Studies of a New Macroacyclic Schiff-Base Ligand Containing Piperazine Moiety and Related Mn(II), Cu(II), Ni(II) and Cd(II) Complexes
Four new [NiH2L](ClO4)2 (1), [CuH2L](ClO4)2 (2), [MnH2L](ClO4)2 (3) and [CdH2L](ClO4)2 (4), complexes were prepared by the reaction of a new Schiff base ligand and Cu(II), Ni(II), Mn (II) and Zn (II) metal ions in equemolar ratios. The ligand, H2L was synthesized by reaction of 1, 4- bis (2- formylphenyl) piperazine and ethanol amine and characterized with IR and 1H,13C NMR spectroscopy. All co...
متن کاملInvestigation of CO2 and H2O Addition to Natural Gas for Production of Synthesis Gas
General modeling and optimization of syngas production via noncatalytic autothermal partial oxidation of methane are carried out using our developed scientific software which was based on the minimization of total Gibbs energy. In this work, a novel application of the direct search and Newton-Raphson methods was introduced to apply to optimization of a complex chemical reaction. Sensitivity ana...
متن کاملPhotocatalytic Reduction of CO2 to Formaldehyde: Role of Heterogeneous Photocatalytic Reactions in Origin of Life Hypothesis
Photocatalytic reduction of carbon dioxide to formaldehyde was investigated on four semiconductor photocatalysts (FeS, FeS/FeS2, NiO and TiO2). The reaction was carried out in continues flow of CO2 gas bubbled into the reactor. Semiconductor photocatalysts were characterized by X-Ray diffraction (XRD) and Diffuse Reflectance Spectroscopic (DRS) methods. Sulfide ion was used as hole scavenger. T...
متن کاملPhotocatalytic Reduction of CO2 to Formaldehyde: Role of Heterogeneous Photocatalytic Reactions in Origin of Life Hypothesis
Photocatalytic reduction of carbon dioxide to formaldehyde was investigated on four semiconductor photocatalysts (FeS, FeS/FeS2, NiO and TiO2). The reaction was carried out in continues flow of CO2 gas bubbled into the reactor. Semiconductor photocatalysts were characterized by X-Ray diffraction (XRD) and Diffuse Reflectance Spectroscopic (DRS) methods. Sulfide ion was used as hole scavenger. T...
متن کامل