A catalytic microkinetic analysis software

Heterogeneous Catalysis

With the aid of first-principles calculations and our developed microkinetic tool (CATKINAS), we have explored many surface reactions, including CO oxidation, water-gas shift reaction, NO oxidation, NH3-SCR, HDO reaction and so on, which are promoted by different heterogenesous catalysts (e.g. metal, trantstion metal oxide, rare-earth oxide, zeolite, MX (X=C, N, S et al)). For instance, an interesting finding is that water deactivates metal oxides to CO oxidation and promotes low‐temperature CO oxidation with metals. Recently, we have been focusing on elucidating the dynamic evolution mechanism of catalytic systems with quantum chemistry method.

Importantly, we are making great effort to develop new catalyst screening methods and advanced catalysis theory, which are within or beyond the traditional volcano-curve framework. As a representative result, we proposed the half principle which can enable us to locate the efficient catalyst directly in many systems.

In addition, in order to explain the interesting phenomena in catalysis at the atomic level, we cooperated with experiment chemists, and thus more in-depth insights on the microscopic nature of catalyst have been achieved.


66. JF Chen; ML Jia; PJ Hu; HF Wang, CATKINAS: A large-scale catalytic microkinetic analysis software for mechanism auto-analysis and catalyst screening. J Comput Chem. 2021, 42, 379-391.

65. WB Xie; JY Xu; JF Chen; HF Wang; P Hu, Achieving Theory-Experiment Parity for Activity and Selectivity in Heterogeneous Catalysis Using Microkinetic Modeling. Acc. Chem. Res. 2022.

64. JF Chen; ML Jia; JL Wang; PJ Hu; HF Wang, Breaking through the Peak Height Limit of the Volcano-Shaped Activity Curve for Metal Catalysts: Role of Distinct Surface Structures on Transition Metal Oxides. J. Phys. Chem. C 2022, 126 (1), 183-191.

63. ZZ Lai; JF Chen; ML Jia; PJ Hu; HF Wang, Universal Skeleton Feature of the Three-Dimensional Volcano Surface and the Thermodynamic Rule in Locating the Catalyst in Heterogeneous Catalysis. ACS Catal. 2022, 12 (1), 247-258.

62. C Zhou; P Hu; HF Wang, Resolving the Two-Track Scaling Trend for Adsorbates on Rutile-Type Metal Oxides: New Descriptors for Adsorption Energies. J. Phys. Chem. C 2021, 125 (42), 23162-23168.

61. ZZ Lai; NL Sun; JM Jin; JF Chen; HF Wang; P Hu, Resolving the Intricate Mechanism and Selectivity of Syngas Conversion on Reduced ZnCr2Ox: A Quantitative Study from DFT and Microkinetic Simulations. ACS Catal. 2021, 11 (21), 12977-12988.

60. GT Chai; SN Pan; YL Guo; WC Zhan; L Wang; Y Guo; HF Wang, Insight into the Surface-Tuned Activity and Cl2/HCl Selectivity in the Catalytic Oxidation of Vinyl Chloride over Co3O4(110) versus (001): A DFT Study. J. Phys. Chem. C 2021, 125 (31), 16975-16983.

59. BB Xu; M Zhou; M Ye; LY Yang; HF Wang; XL Wang; YF Yao, Cooperative Motion in Water-Methanol Clusters Controls the Reaction Rates of Heterogeneous Photocatalytic Reactions. J. Am. Chem. Soc. 2021, 143 (29), 10940-10947.

58. MY Chen; J Xia; H Li; XG Zhao; QP Peng; JJ Wang; HH Gong; S Dai; PF An; HF Wang; ZS Hou, A Cationic Ru(II) Complex Intercalated into Zirconium Phosphate Layers Catalyzes Selective Hydrogenation via Heterolytic Hydrogen Activation. ChemCatChem 2021, 13, 3801-3814.

57. BH Zhang; JF Chen; GS Wu; Y Guo; HF Wang, Revealing the boosting role of NO for soot combustion over CeO2(111): A first-principles microkinetic modeling. Molecular Catalysis 2021, 509, 111582.

56. HY Yuan; HG Yang; P Hu; HF Wang, Origin of Water-Induced Deactivation of MnO2-Based Catalyst for Room-Temperature NO Oxidation: A First-Principles Microkinetic Study. ACS Catal. 2021, 11 (12), 6835-6845.

55. C Peng; JF Chen; PJ Hu; HF Wang, Molecular Adsorption Kinetics: Nonlinear Entropy-Enthalpy Loss Quantified by Constrained AIMD and Insights into the Adsorption-Site Determination on Metal Oxides. J. Phys. Chem. C 2021, 125(20), 10974-10982.

54. YX Jing; YQ Wang; SY Furukawa; J Xia; CY Sun; MJ Hulsey; HF Wang; Y Guo; XH Liu; N Yan, Towards the Circular Economy: Converting Aromatic Plastic Waste Back to Arenes over a Ru/Nb2O5 Catalyst. Angew.Chem.Int.Ed. 2021, 60 (10),5527-5535.

53. ZD Zhang; M Zhou; YJ Chen; SJ Liu; HF Wang; J Zhang; SF Ji; DS Wang; YD Li, Pd single-atom monolithic catalyst: Functional 3D structure and unique chemical selectivity in hydrogenation reaction. Sci China Mater 2021, 64 (8), 1919-1929.

52. JF Chen; ML Jia; ZZ Lai; PJ Hu; HF Wang, SSIA: A sensitivity-supervised interlock algorithm for high-performance microkinetic solving. J. Chem. Phys. 2021, 154 (2), 024108.

51. C Zhou; JY Zhao; PF Liu; JF Chen; S Dai; HG Yang; P Hu; HF Wang, Towards the object-oriented design of active hydrogen evolution catalysts on single-atom alloys. Chem. Sci. 2021, 12 (31), 10634-10642. 

50. L Dong; J Xia; Y Guo; XH Liu; HF Wang; YQ Wang, Mechanisms of Caromatic-C bonds cleavage in lignin over NbOx-supported Ru catalyst. Journal of Catalysis 2021, 394, 94-103.

49. HH Gong; C Zhou; Y Cui; S Dai; XG Zhao; RH Luo; PF An; H Li; HF Wang; ZS Hou, Direct Transformation of Glycerol to Propanal using Zirconium Phosphate-Supported Bimetallic Catalysts. ChemSusChem 2020, 13(18),4954-4966.

48. C Zhou; HY Yuan; P Hu; HF Wang, A general doping rule: rational design of Ir-doped catalysts for the oxygen evolution reaction. Chem. Commun. 2020, 56(96), 15201-15204.

47. C Wang; HY Yuan; GZ Lu; HF Wang, Oxygen vacancies and alkaline metal boost CeO2 catalyst for enhanced soot combustion activity: A first-principles evidence. Applied Catalysis B: Environmental 2020, 119468.

46. XX Ji; HF Wang; P Hu, First principles study of Fenton reaction catalyzed by FeOCl: reaction mechanism and location of active site. Rare Metals 2019, 38 (8), 783-792.

45. JM Jin; JF Chen; HF Wang; P Hu, Insight into room-temperature catalytic oxidation of NO by CrO2 (110): A DFT study. Chinese Chemical Letters 2019, 30 (3), 618-623.

44. JF Chen; Y Mao; HF Wang; P Hu, A Simple Method To Locate the Optimal Adsorption Energy for the Best Catalysts Directly. ACS Catalysis 2019, 9 (3), 2633-2638.

43. CX Guo; ZY Wang; D Wang; HF Wang; P Hu, First-principles determination of CO adsorption and desorption on Pt(111) in the free energy landscape. The Journal of Physical Chemistry C 2018, 122 (37), 21478-21483.

42. HY Yuan; NN Sun; JF Chen; JM Jin; HF Wang; P Hu, Insight into the NH3-Assisted Selective Catalytic Reduction of NO on β-MnO2(110): Reaction Mechanism, Activity Descriptor, and Evolution from a Pristine State to a Steady State. ACS Catalysis 2018, 8 (10), 9269-9279.

41. JM Jin; NL Sun; WD Hu; HY Yuan; HF Wang; P Hu, Insight into Room-Temperature Catalytic Oxidation of Nitric oxide by Cr2O3: A DFT Study. ACS Catalysis 2018, 8 (6), 5415-5424.

40. HY Yuan; JF Chen; YL Guo; HF Wang; P Hu, Insight into the Superior Catalytic Activity of MnO2 for Low-Content NO Oxidation at Room Temperature. The Journal of Physical Chemistry C 2018, 122 (44), 25365-25373.

39. HY Yuan; JF Chen; HF Wang; P Hu, Activity trend for low-concentration NO oxidation at room temperature on rutile-type metal oxides. ACS Catalysis 2018, 8 (11), 10864-10870.

38. JL Wang; HF Wang; P Hu, Theoretical insight into methanol steam reforming on indium oxide with different coordination environments. Science China Chemistry 2018, 61 (3), 336-343.

37. WB Ma; HY Yuan; HF Wang; QQ Zhou; K Kong; DF Li; YY Yao; ZS Hou, Identifying catalytically active mononuclear peroxoniobate anion of ionic liquids in the epoxidation of olefins. ACS Catalysis 2018, 8 (5), 4645-4659.

36. MX Yang; HY Yuan; HF Wang; P Hu, Insights into the selective catalytic reduction of NO by NH3 over Mn3O4(110): a DFT study coupled with microkinetic analysis. Science China Chemistry 2018, 61 (4), 457-467.

35. GN Li; L Li; HY Yuan; HF Wang; HR Zeng; JL Shi, Alkali-assisted mild aqueous exfoliation for single-layered and structure-preserved graphitic carbon nitride nanosheets. Journal of Colloid and Interface Science 2017, 495, 19-26.

34. W Ma; H Ma; JF Chen; YY Peng; ZY Yang; HF Wang; YL Ying; H Tian; YT Long, Tracking motion trajectories of individual nanoparticles using time-resolved current traces. Chemical science 2017, 8 (3), 1854-1861.

33. WC Zhan; JL Wang; HF Wang; JS Zhang; XF Liu; PF Zhang; MF Chi; YL Guo; Y Guo; GZ Lu, Crystal structural effect of AuCu alloy nanoparticles on catalytic CO oxidation. Journal of the American Chemical Society 2017, 139 (26), 8846-8854.

32. Y Mao; HF Wang; P Hu, Theory and applications of surface micro‐kinetics in the rational design of catalysts using density functional theory calculations. Wiley Interdisciplinary Reviews: Computational Molecular Science 2017, 7 (6), e1321.

31. ZJ Chen; Y Mao; JF Chen; HF Wang; YD Li; P Hu, Understanding the dual active sites of the FeO/Pt(111) interface and reaction kinetics: density functional theory study on methanol oxidation to formaldehyde. ACS Catalysis 2017, 7 (7), 4281-4290.

30. YM Dai; ZJ Chen; YL Guo; GZ Lu; YF Zhao; HF Wang; P Hu, Significant enhancement of the selectivity of propylene epoxidation for propylene oxide: a molecular oxygen mechanism. Physical Chemistry Chemical Physics 2017, 19 (36), 25129-25139.

29. HF Wang; D Wang; X Liu; YL Guo; GZ Lu; P Hu, Unexpected C-C bond cleavage mechanism in ethylene combustion at low temperature: origin and implications. ACS Catalysis 2016, 6 (8), 5393-5398.

28. QN Xia; ZJ Chen; Y Shao; XQ Gong; HF Wang; XH Liu; SF Parker; X Han; SH Yang; YQ Wang, Direct hydrodeoxygenation of raw woody biomass into liquid alkanes. Nature communications 2016, 7, 11162.

27. Y Mao; Z Wang; HF Wang; P Hu, Understanding Catalytic Reactions over Zeolites: A Density Functional Theory Study of Selective Catalytic Reduction of NOx by NH3 over Cu-SAPO-34. ACS Catalysis 2016, 6 (11), 7882-7891

26. D Wang; J Jiang; HF Wang; P Hu, Revealing the volcano-shaped activity trend of triiodide reduction reaction: a DFT study coupled with microkinetic analysis. ACS Catalysis 2016, 6 (2), 733-741.

25. C Chen; HY Yuan; HF Wang; YF Yao; WB Ma; JZ Chen; ZS Hou, Highly efficient epoxidation of allylic alcohols with hydrogen peroxide catalyzed by peroxoniobate-based ionic liquids. ACS Catalysis 2016, 6 (5), 3354-3364.

24. JF Chen; Y Mao; HF Wang; P Hu, Reversibility iteration method for understanding reaction networks and for solving microkinetics in heterogeneous catalysis. ACS Catalysis 2016, 6 (10), 7078-7087.

23. Y Mao; JF Chen; HF Wang; P Hu, Catalyst screening: Refinement of the origin of the volcano curve and its implication in heterogeneous catalysis. Chinese Journal of Catalysis 2015, 36 (9), 1596-1605.

22. Z Wang; HF Wang; P Hu, Possibility of designing catalysts beyond the traditional volcano curve: a theoretical framework for multi-phase surfaces. Chemical science 2015, 6 (10), 5703-5711.

21. Y Mao; HF Wang; P Hu, Theoretical investigation of NH3‐SCR processes over zeolites: A review. International Journal of Quantum Chemistry 2015, 115 (10), 618-630.

20. C Peng; HF Wang; P Hu, Theoretical insights into how the first C-C bond forms in the methanol-to-olefin process catalysed by HSAPO-34. Physical Chemistry Chemical Physics 2016, 18 (21), 14495-14502.

19. YH Zhang; YF Cai; Y Guo; HF Wang; L Wang; Y Lou; YL Guo; GZ Lu; YQ Wang, The effects of the Pd chemical state on the activity of Pd/Al2O3 catalysts in CO oxidation. Catalysis Science & Technology 2014, 4 (11), 3973-3980.

18. XQ Gong; LL Yin; J Zhang; HF Wang; XM Cao; GZ Lu; P Hu, Computational Simulation of Rare Earth Catalysis. Advances in Chemical Engineering 2014, 44, 1-60.

17. YH Li; J Xing; ZJ Chen; Z Li; F Tian; LR Zheng; HF Wang; P Hu; HJ Zhao; HG Yang, Unidirectional suppression of hydrogen oxidation on oxidized platinum clusters. Nature communications 2013, 4, 2500.

16. B Yang; XQ Gong; HF Wang; XM Cao; JJ Rooney; P Hu, Evidence to challenge the universality of the Horiuti-Polanyi mechanism for hydrogenation in heterogeneous catalysis: origin and trend of the preference of a non-Horiuti-Polanyi Mechanism. Journal of the American Chemical Society 2013, 135 (40), 15244-15250.

15. J Xing; HF Wang; C Yang; D Wang; HJ Zhao; GZ Lu; P Hu; HG Yang, Ceria Foam with Atomically Thin Single-Crystal Walls. Angewandte Chemie 2012, 124 (15), 3671-3675.

14. HF Wang; R Kavanagh; YL Guo; Y Guo; GZ Lu; P Hu, Origin of extraordinarily high catalytic activity of Co3O4 and its morphological chemistry for CO oxidation at low temperature. Journal of catalysis 2012, 296, 110-119.

13. HF Wang; R Kavanagh; YL Guo; Y Guo; GZ Lu; P Hu, Structural origin: water deactivates metal oxides to CO oxidation and promotes low‐temperature CO oxidation with metals. Angewandte Chemie International Edition 2012, 51 (27), 6657-6661.

12. HF Wang; HY Li; XQ Gong; YL Guo; GZ Lu; P Hu, Oxygen vacancy formation in CeO2 and Ce1-xZrxO2 solid solutions: electron localization, electrostatic potential and structural relaxation. Physical Chemistry Chemical Physics 2012, 14 (48), 16521-16535.

11. WJ Xu; HF Wang; XH Liu; JW Ren; YQ Wang; GZ Lu, Direct catalytic conversion of furfural to 1,5-pentanediol by hydrogenolysis of the furan ring under mild conditions over Pt/Co2AlO4 catalyst. Chemical Communications 2011, 47 (13), 3924-3926.

10. HY Li; HF Wang; YL Guo; GZ Lu; P Hu, Exchange between sub-surface and surface oxygen vacancies on CeO2(111): a new surface diffusion mechanism. Chemical Communications 2011, 47 (21), 6105-6107.

9. Y Chen; HF Wang; R Burch; C Hardacre; P Hu, New insight into mechanisms in water-gas-shift reaction on Au/CeO2(111): A density functional theory and kinetic study. Faraday discussions 2011, 152, 121-133.

8. HF Wang; YL Guo; GZ Lu; P Hu, Maximizing the Localized Relaxation: The Origin of the Outstanding Oxygen Storage Capacity of κ‐Ce2Zr2O8. Angewandte Chemie International Edition 2009, 48 (44), 8289-8292

7. HF Wang; YL Guo; G Lu; P Hu, NO oxidation on platinum group metals oxides: first principles calculations combined with microkinetic analysis. The Journal of Physical Chemistry C 2009, 113 (43), 18746-18752.

6. HF Wang; YL Guo; GZ Lu; P Hu, An understanding and implications of the coverage of surface free sites in heterogeneous catalysis. The Journal of chemical physics 2009, 130 (22), 224701.

5. HF Wang; XQ Gong; YL Guo; Y Guo; G Lu; P Hu, Structure and catalytic activity of gold in low-temperature CO oxidation. The Journal of Physical Chemistry C 2009, 113 (15), 6124-6131.

4. HF Wang; XQ Gong; YL Guo; Y Guo; GZ Lu; P Hu, A Model to Understand the Oxygen Vacancy Formation in Zr-Doped CeO2: Electrostatic Interaction and Structural Relaxation. The Journal of Physical Chemistry C 2009, 113 (23), 10229-10232.

3. HY Li; HF Wang; XQ Gong; YL Guo; Y Guo; GZ Lu; P Hu, Multiple configurations of the two excess 4f electrons on defective CeO2(111): Origin and implications. Physical Review B 2009, 79 (19), 193401.

2. Y Chen; P Hu; MH Lee; HF Wang, Au on (111) and (110) surfaces of CeO2: A density-functional theory study. Surface Science 2008, 602 (10), 1736-1741

1. Y Chen; J Cheng; P Hu; HF Wang, Examining the redox and formate mechanisms for water-gas shift reaction on Au/CeO2 using density functional theory. Surface science 2008, 602 (17), 2828-2834.