CatMath
A Predictive Platform for Thermal + Electrocatalysis
Hao Li Lab@Advanced Institute for Materials Research (WPI-AIMR), Tohoku University, Japan
Always fill in the parameter with *
For Electrolytic propylene epoxidation, please input U to get the clean plot
For thermal catalysis, always input the T or P (or both) to get the clean plot
A special format of the generated volcano models for further publication and pH-field coupled microkinetic modeling is available upon reasonable request : li.hao.b8@tohoku.ac.jp
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Parameter Information
Input format of Parameter:
Parameter1 Parameter2 … Parameter x
Note: all parameters need to be within the given range. Temperature (T) should be around 500 K and Pressure (P) should be kept around 1
Electro_catalysis
(Energy is referred to H2O and H2 molecules)
Hydrogen evolution reaction (HER) 1D
Name: HER_1d
Parameter_1: Binding Energy (EH, Note: Not Gibbs free energy)
Range of Parameter_1: -1.4 ~ 0.7 eV
Oxygen evolution reaction (OER) 1D
Name: OER_1d
Parameter_1: Binding energy difference between O* and HO*, ΔG_O-ΔG_HO
Range of Parameter_1: 0 ~ 3.5 eV
scaling relations: EHOO* = 1*EHO* + 3.2
Ozone evolution reaction 1D
Name: Ozone_evolution_reaction_1D
Parameter_1: Binding energy difference between O* and HO*, ΔG_O-ΔG_HO
Range of Parameter_1: 0 ~ 3.5 eV
scaling relations: EHOO* = 1*EHO* + 3.2
J. T. Jiang, Z. Guo, S. K. Deng, X. Jia, H. Liu, J. Xu, H. Li*, and L. H. Cheng*, "Origin of the Activity of Electrochemical Ozone Production over Rutile PbO2 Surfaces", ChemSusChem, 2024, e202400827
Oxygen evolution reaction (OER) 2D
Name: OER_2d
Parameter_1: Gibbs free energy difference between O* and HO*, ΔG_O-ΔG_HO
Parameter_2: Gibbs free energy of HO*, ΔG_HO
Range of Parameter_1: 1 ~ 3 eV
Range of Parameter_2: 0 ~ 3 eV
scaling relations: EHOO* = 1*EHO* + 3.2
2e- Oxygen reduction reaction (ORR) 1D
Name: ORR_2e_1D
Parameter_1: Gibbs free energy of HO*, ΔG_HO
Range of Parameter_1: 0 ~ 2 eV
scaling relations: EO* = 2*EHO*; EHOO* = 1*EHO* + 3.2
4e- Oxygen reduction reaction (ORR) 1D
Name: ORR_4e_1D
Parameter_1: Gibbs free energy of HO*, ΔG_HO
Range of Parameter_1: 0 ~ 2 eV
scaling relations: EO* = 2*EHO*; EHOO* = 1*EHO* + 3.2
Oxygen reduction reaction (ORR) 2D, EO vs EHO
Name: ORR_O_2D
Parameter_1: Binding energy of HO*, EHO
Parameter_2: Binding energy of O*, EO
Range of Parameter_1: -1.5 ~ 2 eV
Range of Parameter_2: -1.5 ~ 3 eV
scaling relations: EO* = 2*EHO*; EHOO* = 1*EHO* + 3.2
Oxygen reduction reaction (ORR) 2D, EHOO vs EHO
Name: ORR_4e_2D
Parameter_1: Binding energy of HO*, EHO
Parameter_2: Binding energy of HOO*, EHOO
Range of Parameter_1: 0 ~ 2 eV
Range of Parameter_2: 2.5 ~ 5 eV
scaling relations: EO* = 2*EHO*; EHOO* = 1*EHO* + 3.2
CO2 reduction reaction for HCOOH production (CO2RR) 2D, GOCHO vs GHCOOH
Name: CO2RR (HCOOH; 2D)
Parameter_1: Gibbs free energy of *HCOOH, GHCOOH
Parameter_2: Gibbs free energy of *OCHO, GOCHO
Range of Parameter_1: -2 ~ 2 eV
Range of Parameter_1: -4 ~ 4 eV
CO2 reduction reaction for CO production (CO2RR) 2D, GCO vs GCOOH
Name: CO2RR (CO; 2D)
Parameter_1: Gibbs free energy of *CO, GCO
Parameter_2: Gibbs free energy of *COOH, GCOOH
Range of Parameter_1: -2 ~ 2 eV
Range of Parameter_2: -4 ~ 4 eV
Thermal_dynamic_Water oxidation reaction towards H2O2 production, 1D
Name: Water Oxidation (Thermodynamic Model; 1D)
Parameter_1: Gibbs free energy of HO*
Range of Parameter_1: 0.4 ~ 2.4 eV
Kinetic_Water oxidation reaction towards H2O2 production, 1D
Name: Water Oxidation (Kinetic Model; 1D)
Parameter_1: Gibbs free energy of HO*
Range of Parameter_1: 1.4 ~ 2.4 eV
Electrolytic propylene epoxidation, 1D
Name: Electrolytic_Propylene_Epoxidation
Parameter_1: Potential, U
Parameter_2: Binding energy of *O
Range of Parameter_1: Not strictly required, any rational value is feasible
Range of Parameter_2: -2.6 ~ 1.6 eV
Thermal_catalysis
(Energy is referred to half O2)
Ethylene epoxidation Activity 1D
Name: Ethylene Epoxidation (Activity)
Parameter_1: Temperature, T
Parameter_2: Pressure, P
Parameter_3: Binding energy of O, EO
Range of Parameter_1: N/A
Range of Parameter_2: N/A
Range of Parameter_3: -2.5 ~ 1 eV
Scaling relations: EO2_act=0.56EO+1.08; EC2H4O=0.66EO+0.5
Ethylene epoxidation Selectivity 1D
Name: Ethylene Epoxidation (Selectivity)
Parameter_1: Temperature, T
Parameter_2: Pressure, P
Parameter_3: Binding energy of O, EO
Range of Parameter_1: N/A
Range of Parameter_2: N/A
Range of Parameter_3: -2.5 ~ 1 eV
Scaling relations: EO2_act=0.56EO+1.08; EC2H4O=0.66EO+0.5
CO oxidation 2D
Name: CO oxidation
Parameter_1: Temperature, T
Parameter_2: Binding energy of CO, ECO
Parameter_3: Binding energy of O, EO
Range of Parameter_1: N/A
Range of Parameter_2: -2 ~ 0 eV
Range of Parameter_3: -3 ~ 0 eV
Scaling relations: please refer to: Angew.Chem.2008,120, 4913 –4917
Nitrite reduction to NH3, 2D
(the N binding energy is referred to the single-atom N in vacuum)
Name: Nitrite Reduction_NH3
Parameter_1: Binding energy of N, EN
Parameter_2: Binding energy of NH3, ENH3
Range of Parameter_1: -6 ~ -2 eV
Range of Parameter_2: -2 ~ 0 eV
Scaling relations: please refer to: ACS Catal. 2019, 9, 7957−7966
Nitrite reduction to N2, 2D
(the N binding energy is referred to the single-atom N in vacuum)
Name: Nitrite Reduction_N2
Parameter_1: Binding energy of N, EN
Parameter_2: Binding energy of N2, EN2
Range of Parameter_1: -7 ~ -2 eV
Range of Parameter_2: -1.25 ~ 0.5 eV
Scaling relations: please refer to: ACS Catal. 2019, 9, 7957−7966
Hg oxidation, 1D
Name: Hg oxidation
Parameter_1: Temperature, T
Parameter_2: Pressure, P
Parameter_3: Binding energy of O, EO
Range of Parameter_1: N/A
Range of Parameter_2: N/A
Range of Parameter_3: -6 ~ 2.4 eV
Scaling relations: please refer to: Environ. Sci.: Nano, 2022, 9, 2041
NO oxidation, 1D
Name: NO oxidation
Parameter_1: Temperature, T
Parameter_2: Pressure, P
Parameter_3: Binding energy of O, EO
Range of Parameter_1: N/A
Range of Parameter_2: N/A
Range of Parameter_3: -5 ~ 2 eV
Scaling relations: please refer to: Journal of Environmental Chemical Engineering 10 (2022) 108744