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Electrochemical Catalysis

Heterogeneous Catalysis


    Our group applies the rational design scheme, i.e., seamless combining multiscale simulations and experiments, to develop catalyst materials for energy storage and environment-related selective oxidation and deNOx in the applications of vehicle exhaust emission control. Our goal is to significantly shorten the traditional 20-year cycle of the development and commercialization of the catalysts into several years. Our work mode requires material simulations, experimental synthesis, structural characterizations to work together to boost the catalyst R&D process.
Electrochemical Catalysis

      Electrochemical energy storage and conversion devices with high energy densities, like air-battery, fuel cell, and water splitting, are the promising technologies for the development of sustainable energy. For these devices, the electroactive cathode materials play a crucial role in the operation of the whole device. In our lab, via rational design material scheme, we enable to design and fabricate high active electrocatalysts like mullite oxides, layered-double hydroxide, carbon, and perovskite. Furthermore, we decorate the anode material to avoid the problems such as dendrite growth, passivation layer formation, etc. to ensure the safety, cyclicality, and high performance when the temperature is varying from -40oC to 80oC.

       We are also interested in the theoretical design of electrode material for supercapacitors(SCs) in the applications in portable electronics, electric vehicles, and smart grid. Through DFT-based calculations, we mainly focus on the low-dimensional materials like graphene, MXenes, etc.. We consider more realistic device operation conditions and tend to develop a new understanding of capacitance mechanisms and how to further improve and optimize the high-performance electrode materials. 


“Shape-modulated synthesis of mullite SmMn2O5 nanostructures with fast sensing response to acetone”, Zhu, Z., Zheng, L., Zheng, S., Yu, M., Yu, M., Wang, X., Yuan, Z., Wang, W.*, Yang, D*. Ceramics International, 2019, 45, 885-891. DOI: 10.1016/j.ceramint.2018.09.26.

“Single-atom Au/NiFe layered double hydroxide electrocatalyst: Probing the origin of activity for oxygen evolution reaction”, Zhang, J., Liu, J., Xi, L., Yu, Y., Chen, N., Sun, S., Wang, W.*, Lange, K.M., Zhang, B.*, Journal of the American Chemical Society, 2018, 140, 3876-3879. DOI: 10.1021/jacs.8b00752

“Identifying the Key Role of Pyridinic-N-Co Bonding in Synergistic Electrocatalysis for Reversible ORR/OER”, Wang, X.R., Liu, J.Y., Liu, Z.W., Wang, W.C.*, Luo, J., Han, X.P., Du, X.W., Qiao, S.Z., Yang, J.*, Advanced Materials, 2018, 30, p.1800005. DOI: 10.1002/adma.201800005.

Morphology-controlled synthesis of SmMn2O5 nanocrystals via a surfactant-free route for Zn-air batteries”, Yu, M., Wei, Q., Wu, M., Wu, J., Liu, J., Zhang, G., Sun, S., Wang, W.*, Journal of Power Sources, 2018, 396, 754-763. DOI: 10.1016/j.jpowsour.2018.06.095

“Oxygen Reduction Reaction Catalytic Activity Enhancement over Mullite SmMn2O5 via Interfacing with Perovskite Oxides”, Zhao, C., Yu, M., Yang, Z., Liu, J., Chen, S., Hong, Z., Chen, H., Wang, W*., Nano Energy, 2018, 51, 91-101. DOI: 10.1016/j.nanoen.2018.06.039.

“Influence of B-site transition metal on NO oxidation over LaBO3 (B=Mn, Fe and Co) perovskite catalysts”, X. L. Yao , J. Y. Liu* and W. C. Wang, AIP Adv. 2018, 8(11):115222.

“Investigation of high oxygen reduction reaction catalytic performance on Mn-based mullite SmMn2O5”, Liu, J., Yu, M., Wang, X., Wu, J., Wang, C., Zheng, L., Yang, D., Liu, H., Yao, Y., Lu, F., Wang, W*., Journal of Materials Chemistry A, 2017, 5, 20922-20931. DOI: 10.1 039/c7ta02905e.

Heterogeneous Catalysis

The heterogeneous catalysis is of significance to suppress the air pollutants like NOx, CO, HC, PMetc, resulting from vehicle exhaust emission, stationary power plant, etc.. When these pollutants emit into the atmosphere, they will cause serious air pollution to the environment and threaten human health. In our lab, we combine DFT based simulations, statistical database, experimental synthesis and characterizations to efficiently design highly active non-precious metal oxide catalysts. Through the rational design scheme, we explore how to shorten the catalyst R&D period significantly. Specifically, we design mullite-based catalyst for the oxidation of hydrocarbons, black soot, NH3, etc.


Mixed-phase oxide catalyst based on Mn-mullite (Sm, Gd) Mn2O5 for NO oxidation in diesel exhaust, W Wang, G McCool, N Kapur, G Yuan, B Shan, M Nguyen, UM Graham, K. Cho, X. Hao, Science,337,832(2012).

Identifying the descriptor governing NO oxidation on mullite Sm (Y, Tb, Gd, Lu) Mn 2 O 5 for diesel exhaust cleaning, HB Li, WH Wang, X Qian, Y Cheng, X Xie, J Liu, S Sun, J Zhou, Y Hu, J Xu,Catalysis Science & Technology 6 (11), 3971-3975,(2016).

Electronic properties and native point defects of high efficient NO oxidation catalysts SmMn2O5

HB Li, Z Yang, J Liu, X Yao, K Xiong, H Liu, WH Wang, F Lu, W Wang, Applied Physics Letters 109 (21), 211903(2016).

“Tuning electronic and magnetic properties of Mn-mullite oxide sub-nanoclusters via MnOn polyhedron units”,Li, H., Cho, K., Li, S., W. Wang, Physical Chemistry Chemical Physics, 2018, 20(23), 16151-16158. DOI: 10.1039/c8cp01910j.

"N-H Bond Activation in Ammonia by TM-SSZ-13 (Fe, Co, Ni, Cu) Zeolites: A First-Principles Calculation", Wang, L., Chen, H., Wang, W., Physical Chemistry Chemical Physics, 2019.DOI: 10.1039/c8cp06263c.

“Investigation of the hydrothermal aging of an Mn-based mullite SmMn2O5 catalyst of NO oxidation” , Xue, L., Xiong, K., Chen, H., Cho, K., Wang, W., RSC Advances, 2017, 7(77), 49091-49096. DOI: 10.1039/C7RA09306C.