Yongli Shen

Tianjin University of Technology

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Changhua An

Tianjin University of Technology

Wei Xi

Tianjin University

Yi Ding

Tianjin University of Technology

Xinbin Ma

Tianjin University

Shengping Wang

Tianjin University

Zihui Xiao

Tianjin University of Technology

Yunfeng Zhao

Southwest University

Shuang Yao

Tianjin University of Technology

Wenjuan Yuan

Yunnan Agricultural University

Kedong Yuan

Guangzhou Medical University

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Tianjin University of Technology

100

Chinese Academy of Sciences

Tianjin University

University of Chinese Academy of Sciences

National Institute of Clean and Low-Carbon Energy

Collaborative Innovation Center of Chemical Science and Engineering Tianjin

University of Science and Technology of China

Zhejiang University

Tsinghua University

Shanghai Jiao Tong University

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Facile Preparation of Inverse Nanoporous Cr₂O₃/Cu Catalysts for Reverse Water‐Gas Shift Reaction

ChemCatChem (2019)

Yongli Shen Zihui Xiao Jiangyun Liu Zhifeng Wang

Abstract The inverse oxide/metal structures represent a new class of heterogeneous catalysts with great research interests due to their diverse interfacial structures between oxides and metal supports, which often lead to unique catalytic properties. Herein, we report a facile and general strategy to prepare inverse catalysts with nanoporous structures by dealloying. As an example, inverse nanoporous Cr 2 O 3 /Cu (NP−Cr 2 O 3 /Cu) catalysts with a bi‐continuous nanoporous structure are fabricated by room temperature chemical dealloying of CrCuAl alloy in alkaline solution, which exhibit excellent performance in CO 2 reduction to CO (reverse water‐gas shift, RWGS), significantly higher performance than the traditional Cu/Cr 2 O 3 catalyst and inverse catalysts obtained by other traditional preparation methods. Density functional theory (DFT) calculation results show that CO 2 reduction is evidently promoted by the synergistic effects of Cr 2 O 3 cluster and nanoporous Cu. These results suggest a promising route for the preparation of various heterogeneous catalysts with tailored functionalities.

Nanoporous

Water-gas shift reaction

10.1002/cctc.201901259

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Citations (17)

DFT investigations for the reaction mechanism of dimethyl carbonate synthesis on Pd(ii)/β zeolites

Physical Chemistry Chemical Physics (2013)

Yongli Shen Qingsen Meng Shouying Huang Jinlong Gong Xinbin Ma

Density functional theory (DFT) calculations have been used to investigate the oxidative carbonylation of methanol on Pd(II)/β zeolite. Activation energies for all the elementary steps involved in the commonly accepted mechanism, including the formation of dimethyl carbonate, methyl formate and dimethoxymethane, are presented. Upon conducting the calculations, we identify that the Pd2+ cation bonded with four O atoms of the zeolite framework acts as the active site of the catalyst. Molecularly adsorbed methanol starts to react with oxygen molecules to produce a methanediol intermediate (CH2(OH)2) and O atom. Then, another methanol can react with the O atom to produce the (CH3O)(OH)–Pd(II)/β zeolite species. (CH3O)(OH)–Pd(II)/β zeolite can further react with carbon monoxide or methanol to give monomethyl carbonate or di-methoxide species ((CH3O)2–Pd(II)/β zeolite). Dimethyl carbonate can form via two distinct reaction pathways: (I) methanol reacts with monomethyl carbonate or (II) carbon monoxide inserts into di-methoxide. Our calculation results show the activation energy of reaction (I) is too high to be achieved. The methanediol intermediate is unstable and can decompose to formaldehyde and H2O immediately. Formaldehyde can either react with an O atom or methanol to form formic acid or a CH3OCH2OH intermediate. Both of them can react with methanol to form the secondary products (methyl formate or dimethoxymethane). Upon conducting calculations, we confirmed that the activation energies for the formation of methyl formate and dimethoxymethane are higher than that of dimethyl carbonate. All these conformations were characterized at the same calculation level.

Dimethyl carbonate

10.1039/c3cp51092a

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Citations (12)

Topology conversion of 1T MoS2 to S-doped 2H-MoTe2 nanosheets with Te vacancies for enhanced electrocatalytic hydrogen evolution

Science China Materials (2021)

Yaqian Wang Yongli Shen Xiong Xiao Linxiu Dai Shuang Yao

Overpotential

Nanomaterial-based catalyst

Oxygen evolution

10.1007/s40843-020-1612-y

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Theoretical insight into the single-atom catalytic mechanism of CeO₂-supported Ag catalysts in CO oxidation

Physical Chemistry Chemical Physics (2019)

Yongli Shen Kangjuan Yin Zihui Xiao

Revealing the accurate active center structure and the functional mechanism of CeO2-supported Ag catalysts during catalysis is extremely important for their accurate synthesis. In this work, a series of AgnCeO2 (n = 1, 2, 3, 4 and 10) model catalysts was constructed, and a DFT investigation of the reaction mechanism of CO oxidation, as a probe reaction on those catalysts, was carried out. It was found that the entire catalytic reaction was completed coordinately by Ag, lattice O and O vacancies, which could be considered as the active centers. Noticeably, the mobility of Ag atoms played an important role in the reaction process, leading to the observation of a single-atom catalytic mechanism, wherein a series of single Ag atomic species was formed during the reaction, which was beneficial to CO oxidation. With the completion of some elementary reactions, the single Ag formed during the migration of CO-Ag could return to the Ag cluster again. As expected, the single-AgCeO2 catalyst exhibited extremely high activity due to the absence of the binding effect of Ag-Ag. Nevertheless, the AgnCeO2 (n > 1) catalysts showed similar catalytic activity, which was slightly worse than that of single AgCeO2, indicating that the size effect of the Ag cluster was not obvious. These results provide the theoretical basis for further understanding the functional mechanism of the AgnCeO2 catalyst and are helpful for designing various catalysts with tailored functionalities.

10.1039/c9cp03201k

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Correction: Direct anodic (thio)acetalization of aldehydes with alcohols (thiols) under neutral conditions, and computational insight into the electrochemical formation of the acetals

Green Chemistry (2022)

Caiyan Liu Yongli Shen Zihui Xiao Hui Yang Xue Han

Correction for ‘Direct anodic (thio)acetalization of aldehydes with alcohols (thiols) under neutral conditions, and computational insight into the electrochemical formation of the acetals’ by Caiyan Liu et al. , Green Chem. , 2019, 21 , 4030–4034, https://doi.org/10.1039/C9GC01554J.

Thio-

Anodic oxidation

10.1039/d2gc90090d

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Nano Ag‐Decorated MoS₂ Nanosheets from 1T to 2H Phase Conversion for Photocatalytically Reducing CO₂ to Methanol

Energy Technology (2019)

Yinan Zheng Xiaohong Yin Yue Jiang Junsong Bai Yuan Tang

Exfoliated MoS 2 with a 2H phase has unique semiconductor properties and is used for the photocatalytic reduction of CO 2 herein. Flower‐like MoS 2 nanosheets are synthesized by the hydrothermal method and are used to fabricate an enlarged lamellar structure with a 1T phase of MoS 2 in the presence of lithium ions under sonication; the 1T‐to‐2H phase conversion of MoS 2 is successfully realized in o ‐dichlorobenzene solution. To improve the photocatalytic performance, Ag nanoparticles are combined with the as‐prepared 2H‐MoS 2 to form the Schottky knot. The obtained Ag/2H‐MoS 2 composites are characterized and evaluated for their compositions, morphologies, microstructures, and photocatalytic activities in the reduction of CO 2 to methanol. Herein, it was found that the electron and hole excited by light on the composites are more effectively separated through deposited nano Ag, and their photocatalytic ability of reducing CO 2 to methanol is promoted simultaneously. The highest yield of methanol up to 365.08 μmol −1 g −1 h −1 appears at 20 wt% Ag on MoS 2 . Finally, a reasonable photocatalytic reaction mechanism is proposed.

10.1002/ente.201900582

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Citations (26)

Fluorine Ion Contained Polyionic Liquid Membranes with Improved Anion Selectivity and Co2/N2 Separation Property

Dongyun Wei Yongli Shen Jianxiang Huang Yanli Chen Qibo Deng

Fluorine

10.2139/ssrn.5149174

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Visualization of Shallow‐Groove Expansion of Au(111) Facet under Methane Pyrolysis

Advanced Materials Interfaces (2020)

Xiang Li Yongli Shen Mengke Ge Ziliang Deng Wenjuan Yuan

Abstract Metallic catalyst facets are considered pivotal in determining the activity and selectivity of heterogeneous catalysis. However, the characterization of the dynamic evolution of metallic catalyst facets remains unsatisfactory, and the identification of evolved facets relies upon phenomenological criteria. Here, to understand the functional mechanism of catalyst facet formation, the dynamic evolution of the Au(111) facet is investigated by in situ transmission electron microscopy during methane pyrolysis. A shallow groove of a few atoms in depth is formed and expanded on the Au(111) facet. Density functional theory results show that the adsorption of carbon weakens the AuAu bonds, facilitating Au atom removal from the surface. Finally, a new flat Au(111) facet is formed. Thus, the facets undergo dynamic evolution during the actual pyrolytic reaction. This research may promote understanding of the catalytic mechanism and guide the design of the next generation of highly efficient catalysts.

Facet (psychology)

Pyrolytic carbon

Groove (engineering)

10.1002/admi.202001245

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Citations (1)

Self‐Supported Nanoporous Au₃Cu Electrode with Enriched Gold on Surface for Efficient Electrochemical Reduction of CO₂

Chemistry - A European Journal (2019)

Xiaoming Ma Yongli Shen Shuang Yao Shu Miao Rui Si

The key to the electrochemical conversion of CO2 lies in the development of efficient electrocatalysts with ease of operation, good conductivity, and rich active sites that fulfil the desired reaction direction and selectivity. Herein, an oxidative etching of Au20 Cu80 alloy is used for the synthesis of a nanoporous Au3 Cu alloy, representing a facile strategy for tuning the surface electronic properties and altering the adsorption behavior of the intermediates. HRTEM, XPS, and EXAFS results reveal that the curved surface of the synthesized nanoporous Au3 Cu is rich in gold with unsaturated coordination conditions. It can be used directly as a self-supported electrode for CO2 reduction, and exhibits high Faradaic efficiency (FE) of 98.12 % toward CO at a potential of -0.7 V versus the reversible hydrogen electrode (RHE). The FE is 1.47 times that over the as-made single nanoporous Au. Density functional theory reveals that *CO has a relatively long distance on the surface of nanoporous Au3 Cu, making desorption of CO easier and avoiding CO poisoning. The Hirshfeld charge distribution shows that the Au atoms have a negative charge and the Cu atoms exhibit a positive charge, which separately bond to the C atom and O atom in the *COOH intermediate through a bidentate mode. This affords the lowest *COOH adsorption free energy and low desorption energy for CO molecules.

Nanoporous

Reversible hydrogen electrode

10.1002/chem.201904619

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Citations (20)

Microwave-assistant preparation of N/S co-doped hierarchical porous carbons for hydrogen adsorption

Chemical Engineering Journal (2019)

Dandan Wang Yongli Shen Yanli Chen Lili Liu Yunfeng Zhao

Physisorption

Carbon fibers

10.1016/j.cej.2019.02.150

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Citations (39)