Institutional Repository of Dalian Institute of Chemical Physics, CAS
Not a member yet
45557 research outputs found
Sort by
Dynamics studies of O+ + H-2 -> OH+ + H reaction
No full textIn the present work, the long-range interaction potential part of potential energy surface (PES) of OH2+ system is revised and the new resulting PES apparently is more reasonable than the old one in the long-range part. Based on the new PES, the dynamics calculations of O+ + H-2 -> OH+ + H reaction are carried out at a state-to-state level of theory by using time-dependent quantum wave packet method with second order split operator in a collision energy range from 0.01 to 1.0 eV. The dynamic properties such as reaction probability, ro-vibrational resolved statereaction probability, integral cross section, differential cross section, and state specific rate constant are calculated and compared with available theoretical and experimental results. The results of ro-vibrational resolved state reaction probability reflect some dynamic properties such as resonances which is attributed to the deep well located on the reaction path. The vibrational resolved state reaction probability indicates that the excitation efficiency of the OH+ product is relatively low. The results of integral cross sections indicate that the present results are in better agreement with the experimental values than with previous theoretical calculations, especially in the low collision energy region. However, the state specific rate constant results underestimate the experimental values. The comparison betweenour calculations and the experimental results indicates that the contribution of the rotational excitation of H2 molecule should be included in the calculations. However, only the initial state v = 0, j = 0 is calculated in the present work. We suppose that the deviation of the present results from the experimental data is due to the fact that the rotational excitation of reactant isnot included in the present calculation. The differential cross section signals indicate that the complex-forming reaction mechanism isdominated in the case of low collision energy, but it transforms into abstract reaction mechanism as the collision energy further increases
Key Scientific Research Project of Colleges and Universities of Henan Province of China[18A140023]
No full text
Chemoselectivity of Pristine Cellulose Nanocrystal Films Driven by Carbohydrate-Carbohydrate Interactions
No full textBiological photonic nanostructures comprising a hierarchically self-assembled cellulose nanocrystal (CNC) have been exploited for the development of sensing, optoelectronics, and energy materials. Although multiple techniques are used for controlling the optical response and chiral nematic structure of CNC-derived materials, the presence of external studies that pristine CNC has chemoselectivity is not yet reported to implement this destination. Here, we report that the CNC film without modification shows a high optical sensitivity for glucose through color variation from blue to red. Moreover, various glucose homologs or analogs that only differ in terms of the orientation of a hydroxyl group are selectively distinguished through the naked eye. The excellent chemoselectivity of CNC is attributed to carbohydrate-carbohydrate selective hydrogen-bonding interactions. Close binding with glucose induces the rearrangement of a CNC chain and strengthens the repulsive interaction, thus increasing the helical pitch of the chiral nematic structure of the CNC film and changing its macroscopic color. This CNC chemoselectivity presents an unprecedented control of chiral nematic mesoporous carbon through monosaccharide species. The results provide a simple but highly efficient method to tune the optical and structural properties of CNC nanomaterials and to apply them for practical biosensors, chiral separation, and energy applications
Selective photoelectrochemical oxidation of glycerol to high value-added dihydroxyacetone
No full textIt is highly profitable to transform glycerol - the main by-product from biodiesel production to high value-added chemicals. In this work, we develop a photoelectrochemical system based on nanoporous BiVO4 for selective oxidation of glycerol to 1,3-dihydroxyacetone - one of the most valuable derivatives of glycerol. Under AM 1.5G front illumination (100 mW cm(-2)) in an acidic medium (pH = 2) without adscititious oxidant, the nanoporous BiVO4 photoanode achieves a glycerol oxidation photocurrent density of 3.7 mA cm(-2) at a potential of 1.2 V versus RHE with 51% 1,3-dihydroxyacetone selectivity, equivalent to a production rate of 200 mmol of 1,3-dihydroxyacetone per m(2) of illumination area in one hour
