ORCID Profile
0000-0002-3671-5951
Current Organisation
Dalian Institute of Chemical Physics
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Publisher: Royal Society of Chemistry (RSC)
Date: 2010
DOI: 10.1039/B924613D
Abstract: The asymmetric cycloaddition reactions of 3,4-dimethyl-1-phenylarsole and (Z/E)-diphenyl-1-propenylphosphine/diphenyl-1-styrylphosphine promoted by a chiral organopalladium(ii) complex derived from (S)-[1-(dimethylamino)ethyl]naphthalene proceeded stereoselectively to generate different exo/endo-products. The reactions involving the (Z/E)-methyl substituted phosphines gave the in idual optically pure exo- and endo-cycloadducts in very high stereoselectivity (33 : 1). However, when the methyl group was replaced by a Ph moiety both (Z/E)-phenyl substituted phosphines produced the same endo-cycloadduct in a stereoselectivity of 15 : 1. Every reaction produced five new chiral centers (four of them are sterically independent) in a single step and all three optically pure As-P heterobidentate ligands were obtained in high yields. The mechanism involved in the conversion of exo- to endo-product was investigated via density functional theory calculations. Computational results were consistent with the experimentally observed endo/exo-selectivity.
Publisher: IOP Publishing
Date: 03-05-2013
DOI: 10.1088/0957-4484/24/22/225705
Abstract: Doping a graphene sheet with different atoms is a promising method for tuning its electronic properties. We report a first-principle investigation on the electronic properties of N, B, S, Al, Si or P doped graphene. It is revealed that the doped graphene can show an interesting physical regularity, which can be described by a simple 3N rule: a doped graphene has a zero gap or a neglectable gap at the Dirac point when its primitive cell is 3N × 3N (N is an integer), otherwise there is a gap tunable by the dopant concentration. This unique 3N rule provides a useful guideline for the design of doped graphene for electronic applications.
Publisher: AIP Publishing
Date: 13-09-2016
DOI: 10.1063/1.4962298
Abstract: Cn-[1]benzothieno[3,2-b][1]-benzothiophene (BTBT) crystals show very high hole mobilities in experiments. These high mobilities are beyond existing theory prediction. Here, we employed different quantum chemistry methods to investigate charge transfer in Cn-BTBT crystals and tried to find out the reasons for the underestimation in the theory. It was found that the hopping rate estimated by the Fermi Golden Rule is higher than that of the Marcus theory due to the high temperature approximation and failure at the classic limit. More importantly, molecular dynamics simulations revealed that the phonon induced fluctuation of electronic transfer integral is much larger than the average of the electronic transfer integral itself. Mobilities become higher if simulations implement the phonon-electron coupling. This conclusion indicates that the phonon-electron coupling promotes charge transfer in organic semi-conductors at room temperature.
Publisher: Wiley
Date: 23-04-2016
Abstract: Hydrogen storage is a primary challenge for using hydrogen as a fuel. With ideal hydrogen storage kinetics, the weak binding strength of hydrogen to sorbents is the key barrier to obtain decent hydrogen storage performance. Here, we reported the rational synthesis of a methyllithium-doped naphthyl-containing conjugated microporous polymer with exceptional binding strength of hydrogen to the polymer guided by theoretical simulations. Meanwhile, the experimental results showed that isosteric heat can reach up to 8.4 kJ mol(-1) and the methyllithium-doped naphthyl-containing conjugated microporous polymer exhibited an enhanced hydrogen storage performance with 150 % enhancement compared with its counterpart naphthyl-containing conjugated microporous polymer. These results indicate that this strategy provides a direction for design and synthesis of new materials that meet the US Department of Energy (DOE) hydrogen storage target.
Publisher: American Chemical Society (ACS)
Date: 23-05-2018
DOI: 10.1021/ACS.JPCLETT.8B01116
Abstract: We developed a high-performance photodetector based on (CH
Publisher: Royal Society of Chemistry (RSC)
Date: 2019
DOI: 10.1039/C8TA12193A
Abstract: A new three-step photo-oxidative degradation mechanism of MAPbI 3 is proposed. A strategy for protecting MAPbI 3 by 2-(4-fluorophenyl)propan-2-amine modification is designed.
Publisher: Springer Science and Business Media LLC
Date: 23-08-2018
DOI: 10.1038/S41467-018-05878-Y
Abstract: Doping with pyridinic nitrogen atoms is known as an effective strategy to improve the activity of carbon-based catalysts for the oxygen reduction reaction. However, pyridinic nitrogen atoms prefer to occupy at the edge or defect sites of carbon materials. Here, a carbon framework named as hydrogen-substituted graphdiyne provides a suitable carbon matrix for pyridinic nitrogen doping. In hydrogen-substituted graphdiyne, three of the carbon atoms in a benzene ring are bonded to hydrogen and serve as active sites, like the edge or defect positions of conventional carbon materials, on which pyridinic nitrogen can be selectively doped. The as-synthesized pyridinic nitrogen-doped hydrogen-substituted graphdiyne shows much better electrocatalytic performance for the oxygen reduction reaction than that of the commercial platinum-based catalyst in alkaline media and comparable activity in acidic media. Density functional theory calculations demonstrate that the pyridinic nitrogen-doped hydrogen-substituted graphdiyne is more effective than pyridinic nitrogen-doped graphene for oxygen reduction.
Publisher: Royal Society of Chemistry (RSC)
Date: 2010
DOI: 10.1039/C0JM00609B
Location: United States of America
No related grants have been discovered for Weiqiao Deng.