CatMath

CatMath

A Predictive Platform for Thermal + Electrocatalysis

Hao Li Lab@Advanced Institute for Materials Research (WPI-AIMR), Tohoku University, Japan

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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