A catalytic microkinetic analysis software

Photocatalysis and Electrocatalysis

The rapid increase in global energy demand and serious environmental disasters have driven interest in developing renewable energy sources to replace traditional fossil fuels, which further promotes the innovation on green chemistry. Therefore, our group have been engaged in first principle calculations on photocatalysis, electrocatalysis and solar cells, with the following being the brief introduction.

In terms of photocatalysis, we investigated the microscopic mechanism of HER and OER in detail. We scrutinized the unique photocatalytic properties of rutile TiO2(110) and the role of photogenerated holes in photocatalytic surface reactions. In addition, CH3NH3PbI3 perovskite and its light-induced degradation were discussed.

When it comes to electrocatalysis, the surface-confined electrochemical behavior of single nanoparticles at interfaces was explored. We turned the local atomic structure to boost HER in acidic water. Such strategy was used to modify the metal-C3N4 interaction in CO2RR. Additionally, the importance of activated adsorbates was emphasized by DFT calculations in neutral OER.

Finally, dye-sensitized solar cells are promising choice for green energy conversion process. We have screened out the low-cost counter electrodes and investigated properties of cosensitized porphyrin system. With regard to the important I3 reduction reaction, we revealed its volcano curve and its facet-dependent catalytic activity of platinum nanocrystals. RuO2, heteroatom dopped graphene and InO2 possesses the outstanding catalytic reactivity in this reaction.


42. XL Xu; XJ Song; XH Liu; HF Wang; YF Hu; J Xia; JC Chen; M Shakouri; Y Guo; YQ Wang, A Highly Efficient Nickel Phosphate Electrocatalyst for the Oxidation of 5-Hydroxymethylfurfural to 2,5-Furandicarboxylic Acid. ACS Sustainable Chem. Eng. 2022, 10 (17), 5538-5547.

41. XY Zhang; WJ Li; JC Chen; XF Wu; YW Liu; FX Mao; HY Yuan; MH Zhu; S Dai; HF Wang; P Hu; CH Sun; PF Liu; HG Yang, Operando Metalloid Znδ+ Active Sites for Highly Efficient Carbon Dioxide Reduction Electrocatalysis. Angew. Chem. Int. Ed. 2022, e202202298.

40. HQ Fu; M Zhou; PF Liu; PR Liu; HJ Yin; KZ Sun; HG Yang; M Al-Mamun; PJ Hu; HF Wang; HJ Zhao, Hydrogen Spillover-Bridged Volmer/Tafel Processes Enabling Ampere-Level Current Density Alkaline Hydrogen Evolution Reaction under Low Overpotential. J. Am. Chem. Soc. 2022, 144 (13), 6028-6039.

39. M Zhou; HF Wang, Insight into the photoexcitation effect on the catalytic activation of H2 and CH bonds on TiO2(110) surface. Chinese Chemical Letters 2022.

38. ZX Lou; WJ Li; HY Yuan; Y Hou; HG Yang; HF Wang, Structural rule of N-coordinated single-atom catalysts for electrochemical CO2 reduction. J. Mater. Chem. A, 2022, 10, 3585.

37. XY Zhang; WJ Li; XF Wu; YW Liu; JC Chen; MH Zhu; HY Yuan; S Dai; HF Wang; Z Jiang; PF Liu; HG Yang, Selective methane electrosynthesis enabled by a hydrophobic carbon coated copper core-shell architecture. Energy Environ. Sci. 2022, 15, 234-243.

36. M Zhou; HF Wang, Optimally Selecting Photo- and Electrocatalysis to Facilitate CH4 Activation on TiO2(110) Surface: Localized Photoexcitation versus Global Electric-Field Polarization. JACS Au 2022, 2 (1), 188-196.

35. CF Wen; M Zhou; PF Liu; YW Liu; XF Wu; FX Mao; S Dai; BB Xu; XL Wang; Z Jiang; P Hu; S Yang; HF Wang; HG Yang, Highly Ethylene-Selective Electrocatalytic CO2 Reduction Enabled by Isolated Cu-S Motifs in Metal-Organic Framework Based Precatalysts. Angew. Chem. Int. Ed. 2022, 61, e202111700.

34. YW Liu; LJ Wang; H Zhang; HY Yuan; QH Zhang; L Gu; HF Wang; P Hu; PF Liu; Z Jiang; HG Yang, Boosting Photocatalytic Water Oxidation Over Bifunctional Rh0-Rh3+ Sites. Angew. Chem. Int. Ed. 2021,60, 22761-22768.

33. SM Lu; JF Chen; YY Peng; W Ma; H Ma; HF Wang; PJ Hu; YT Long, Understanding the Dynamic Potential Distribution at the Electrode Interface by Stochastic Collision Electrochemistry. J. Am. Chem. Soc. 2021, 143 (32), 12428-12432.

32. LS Zhang; HY Yuan; LP Wang; H Zhang; YJ Zang; Y Tian, YZ Wen; FL Ni; H Song; HF Wang; B Zhang; HS Peng, The critical role of electrochemically activated adsorbates in neutral OER. Sci China Mater 2020, 63(12), 2509-2516.

31. WH Chen, JH Xiong, X Teng, JX Mi, ZB Hu, HF Wang, ZF Chen, A novel heterogeneous Co(II)-Fenton-like catalyst for efficient photodegradation by visible light over extended pH. Sci China Chem 2020, 63 (12), 1825-1836.

30. XJ Song; XH Liu; HF Wang; Y Guo; YQ Wang, Improved Performance of Nickel Boride by Phosphorus Doping as an Efficient Electrocatalyst for the Oxidation of 5-Hydroxymethylfurfural to 2,5-Furandicarboxylic Acid. Ind. Eng. Chem. Res. 2020, 59 (39), 17348-17356.

29. WC Qiao; JW Wu; R Zhang; WO Yang; XH Chen; G Yang; Q Chen; XL Wang; HF Wang; YF Yao, In situ NMR Investigation of the Photoresponse of Perovskite Crystal. Matter (in press) http://dx.doi.org/10.2139/ssrn.3575166

28. H Ma; JF Chen; HF Wang; P Hu; W Ma; YT Long, Exploring dynamic interactions of single nanoparticles at interfaces for surface-confined electrochemical behavior and size measurement. Nature communications 2020, 11 (1), 1-9.

27. LS Zhang; HY Yuan; LP Wang; H Zhang; YJ Zang; Y Tian; YZ Wen; FL Ni; H Song; HF Wang; B Zhang; HS Peng, The critical role of electrochemically activated adsorbates in neutral OER. Science China Materials 2020, 1-8.

26. BB Xu; M Zhou; R Zhang; M Ye; LY Yang; R Huang; HF Wang; XL Wang; YF Yao, Solvent Water Controls Photocatalytic Methanol Reforming. The Journal of Physical Chemistry Letters 2020, 11 (9), 3738-3744.

25. D Wang; T Sheng; JF Chen; HF Wang; P Hu, Identifying the key obstacle in photocatalytic oxygen evolution on rutile TiO2. Nature Catalysis 2018, 1 (4), 291-299.

24. L Zhang; F Mao; LR Zheng; HF Wang; XH Yang; HG Yang, Tuning Metal Catalyst with Metal-C3N4 Interaction for Efficient CO2 Electroreduction. ACS Catalysis 2018, 8 (12), 11035-11041.

23. HL Song; J Zhang; JM Jin; HF Wang; YS Xie, Porphyrin sensitizers with modified indoline donors for dye-sensitized solar cells. Journal of Materials Chemistry C 2018, 6 (15), 3927-3936.

22. C Peng; G Reid; HF Wang; P Hu, Perspective: Photocatalytic reduction of CO2 to solar fuels over semiconductors. The Journal of Chemical Physics 2017, 147 (3), 030901.

21. C Peng; JL Wang; HF Wang; P Hu, Unique Trapped Dimer State of the Photogenerated Hole in Hybrid Orthorhombic CH3NH3PbI3 Perovskite: Identification, Origin, and Implications. Nano letters 2017, 17 (12), 7724-7730.

20. WJ Wu; HD Xiang; W Fan; JL Wang; HF Wang; X Hua; ZH Wang; YT Long; H Tian; WH Zhu, Cosensitized porphyrin system for high-performance solar cells with TOF-SIMS analysis. ACS Applied Materials & Interfaces 2017, 9 (19), 16081-16090.

19. C Peng; JF Chen; HF Wang; P Hu, First-Principles Insight into the Degradation Mechanism of CH3NH3PbI3 Perovskite: Light-Induced Defect Formation and Water Dissociation. The Journal of Physical Chemistry C 2018, 122 (48), 27340-27349.

18. JW Zhang; C Peng; HF Wang; P Hu, Identifying the Role of Photogenerated Holes in Photocatalytic Methanol Dissociation on Rutile TiO2(110). ACS Catalysis 2017, 7 (4), 2374-2380.

17. JF Chen; Y Mao; HF Wang; P Hu, Theoretical study of heteroatom doping in tuning the catalytic activity of graphene for triiodide reduction. ACS Catalysis 2016, 6 (10), 6804-6813.

16. L Qian; JF Chen; YH Li; L Wu; HF Wang; AP Chen; P Hu; LR Zheng; HG Yang, Orange Zinc Germanate with Metallic Ge-Ge Bonds as a Chromophore‐Like Center for Visible-Light-Driven Water Splitting. Angewandte Chemie 2015, 127 (39), 11629-11633.

15. L Wang; M Al-Mamun; P Liu; Y Wang; HG Yang; HF Wang; H Zhao, The search for efficient electrocatalysts as counter electrode materials for dye-sensitized solar cells: mechanistic study, material screening and experimental validation. NPG Asia Materials 2015, 7 (11), e226.

14. YH Li; PF Liu; LF Pan; HF Wang; ZZ Yang; LR Zheng; P Hu; HJ Zhao; L Cu; HG Yang, Local atomic structure modulations activate metal oxide as electrocatalyst for hydrogen evolution in acidic water. Nature communications 2015, 6, 8064.

13. H Jiang; DY Ren; HF Wang; YJ Hu; SJ Guo; HY Yuan; P Hu; L Zhang; CZ Li, 2D Monolayer MoS2-Carbon Interoverlapped Superstructure: Engineering Ideal Atomic Interface for Lithium Ion Storage. Advanced Materials 2015, 27 (24), 3687-3695.

12. YH Li; C Peng; S Yang; HF Wang; HG Yang, Critical roles of co-catalysts for molecular hydrogen formation in photocatalysis. Journal of Catalysis 2015, 330, 120-128.

11. D Wang; HF Wang; P Hu, Identifying the distinct features of geometric structures for hole trapping to generate radicals on rutile TiO2(110) in photooxidation using density functional theory calculations with hybrid functional. Physical Chemistry Chemical Physics 2015, 17 (3), 1549-1555.

10. J Xing; JF Chen; YH Li; WT Yuan; Y Zhou; LR Zheng; HF Wang; P Hu; Y Wang; HJ Zhao; Y Wang; HG Yang, Stable isolated metal atoms as active sites for photocatalytic hydrogen evolution. Chemistry-A European Journal 2014, 20 (8), 2138-2144.

9. Y Hou; ZP Chen; D Wang; B Zhang; S Yang; HF Wang; P Hu; HJ Zhao; HG Yang, Highly Electrocatalytic Activity of RuO2 Nanocrystals for Triiodide Reduction in Dye-Sensitized Solar Cells. Small 2014, 10 (3), 484-492.

8. YB Li; HF Wang; HM Zhang; PR Liu; Y Wang; WQ Fang; HG Yang; Y Li; HJ Zhao, A {0001} faceted single crystal NiS nanosheet electrocatalyst for dye-sensitised solar cells: sulfur-vacancy induced electrocatalytic activity. Chemical communications 2014, 50 (42), 5569-5571.

7. J Xing; HB Jiang; JF Chen; YH Li; L Wu; S Yang; LR Zheng; HF Wang; P Hu; HJ Zhao; HG Yang, Active sites on hydrogen evolution photocatalyst. Journal of Materials Chemistry A 2013, 1 (48), 15258-15264.

6. Yu Hang Li, Jun Xing, Zong Jia Chen, Zhen Li, Feng Tian, Li Rong Zheng, Hai Feng Wang, P Hu, Hui Jun Zhao, Hua Gui Yang, Unidirectional suppression of hydrogen oxidation on oxidized platinum clusters. Nature communications 2013, 4, 2500

5. Y Hou; D Wang; XH Yang; WQ Fang; B Zhang; HF Wang; GZ Lu; P Hu; HJ Zhao; HG Yang, Rational screening low-cost counter electrodes for dye-sensitized solar cells. Nature communications 2013, 4 (1), 1-8.

4. CJ Li; P Zhang; R Lv; JW Lu; T Wang; SP Wang; HF Wang; JL Gong, Selective deposition of Ag3PO4 on monoclinic BiVO4(040) for highly efficient photocatalysis. Small 2013, 9 (23), 3951-3956.

3. B Zhang; NN Zhang; JF Chen; Y Hou; S Yang; JW Guo; XH Yang; JH Zhong; HF Wang; P Hu; HJ Zhao; HG Yang, Turning indium oxide into a superior electrocatalyst: deterministic heteroatoms. Scientific reports 2013, 3, 3109.

2. B Zhang; D Wang; Y Hou; S Yang; XH Yang; JH Zhong; J Liu; HF Wang; P Hu; HJ Zhao; HG Yang, Facet-dependent catalytic activity of platinum nanocrystals for triiodide reduction in dye-sensitized solar cells. Scientific reports 2013, 3, 1836.

1. XL Wang; WQ Fang; HF Wang; H Zhang; H Zhao; Y Yao; HG Yang, Surface hydrogen bonding can enhance photocatalytic H2 evolution efficiency. Journal of materials chemistry A 2013, 1 (45), 14089-14096.