The CatMath: an online predictive platform for thermal + electrocatalysis

doi:10.1007/s11705-023-2371-3

Front. Chem. Sci. Eng.

2023, Vol. 17

Issue (12) : 2156-2160 https://doi.org/10.1007/s11705-023-2371-3

COMMUNICATION

The CatMath: an online predictive platform for thermal + electrocatalysis

Heng Liu¹, Hao Zheng¹, Zhenhe Jia², Binghui Zhou², Yan Liu², Xuelu Chen², Yajun Feng², Li Wei³, Weijie Yang², Hao Li¹(

)

¹. Advanced Institute for Materials Research (WPI-AIMR), Tohoku University, Sendai 980-8577, Japan
². Department of Power Engineering, School of Energy, Power and Mechanical Engineering, North China Electric Power University, Baoding 071003, China
³. School of Chemical and Biomolecule Engineering, The University of Sydney, Sydney NSW 2006, Australia

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Abstract

The catalytic volcano activity models are the quantified and visualized tools of the Sabatier principle for heterogeneous catalysis, which can depict the intrinsic activity optima and trends of a catalytic reaction as a function of the reaction descriptors, i.e., the bonding strengths of key reaction species. These models can be derived by microkinetic modeling and/or free energy changes in combination with the scaling relations among the reaction intermediates. Herein, we introduce the CatMath—an online platform for generating a variety of common and industrially important thermal + electrocatalysis. With the CatMath, users can request the volcano models for available reactions and analyze their materials of interests as potential catalysts. Besides, the CatMath provides the function of the online generation of Surface Pourbaix Diagram for surface state analysis under electrocatalytic conditions, which is an essential step before analyzing the activity of an electrocatalytic surface. All the model generation and analysis processes are realized by cloud computing via a user-friendly interface.

Keywords CatMath catalysis volcano activity plots Surface Pourbaix Diagrams online platform

Corresponding Author(s): Hao Li

Just Accepted Date: 09 October 2023 Online First Date: 10 November 2023 Issue Date: 30 November 2023

Cite this article:

Heng Liu,Hao Zheng,Zhenhe Jia, et al. The CatMath: an online predictive platform for thermal + electrocatalysis[J]. Front. Chem. Sci. Eng., 2023, 17(12): 2156-2160.

URL:

https://academic.hep.com.cn/fcse/EN/10.1007/s11705-023-2371-3
https://academic.hep.com.cn/fcse/EN/Y2023/V17/I12/2156

Fig.1 Schematic illustration of the Sabatier principle for understanding heterogeneous catalysis.

Reaction name	Model type	Descriptor	Parameter
Electrocatalysis
Hydrogen evolution reaction	1D	E_H	E_H
Oxygen evolution reaction	1D	?G_O– ?G_HO	?G_O– ?G_HO
Oxygen evolution reaction	2D	?G_O– ?G_HO, ?G_HO	?G_O– ?G_HO, ?G_HO
Oxygen reduction reaction	2e^–, 1D	?G_HO	?G_HO
	4e^–, 1D	?G_HO	?G_HO
	2D	E_HO, E_HOO	E_HO, E_HOO
	2D	E_HO, E_HO	E_HO, E_HO
CO₂ reduction reaction	HCOOH, 2D	?G_HCOOH, ?G_OCHO	?G_HCOOH, ?G_OCHO
CO₂ reduction reaction	CO, 2D	?G_CO, ?G_COOH	?G_CO, ?G_COOH
Water oxidation reaction	Thermal dynamic, 1D	?G_HO	?G_HO
Water oxidation reaction	Kinetic, 1D	?G_HO	?G_HO
Electrolytic propylene epoxidation	1D	E_O	U (*), E_O
Thermal catalysis
CO oxidation	2D	E_CO, E_O	T (*), E_CO, E_O
Ethylene epoxidation	Activity, 1D	E_O	T (), P (), E_O
Ethylene epoxidation	Selectivity, 1D	E_O	T (), P (), E_O
Nitrite reduction	NH₃, 2D	E_N, $E N H 3$	E_N, $E N H 3$
Nitrite reduction	N₂, 2D	E_N, $E N 2$	E_N, $E N 2$
Hg oxidation	1D	E_O	T (), P (), E_O
NO oxidation	1D	E_O	T (), P (), E_O

Tab.1 Summary of the current available catalytic reactions in CatMath^a)

Fig.2 The user interface of CatMath in the currently available version: (a) the Surface Pourbaix Diagrams module and (b) the Catalytic Volcano Models module.

Fig.3 Examples of the generated Surface Pourbaix Diagram for ZnCr₂O₄ (a) with a solvation correction value of –0.15 eV, volcano activity model for (b) thermal catalysis and (c) electrocatalysis. Note: The fonts on the images have been adjusted by the journal based on the publication requirement.

1	Z W Seh, J Kibsgaard, C F Dickens, I Chorkendorff, J K Nørskov, T F Jaramillo. Combining theory and experiment in electrocatalysis: insights into materials design. Science, 2017, 355(6321): eaad4998 https://doi.org/10.1126/science.aad4998
2	A J Medford, A Vojvodic, J S Hummelshøj, J Voss, F Abild-Pedersen, F Studt, T Bligaard, A Nilsson, J K Nørskov. From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis. Journal of Catalysis, 2015, 328: 36–42 https://doi.org/10.1016/j.jcat.2014.12.033
3	A J Medford, P G Moses, K W Jacobsen, A A Peterson. A career in catalysis: Jens Kehlet Nørskov. ACS Catalysis, 2022, 12(15): 9679–9689 https://doi.org/10.1021/acscatal.2c02217
4	B Hammer, J K Nørskov. Theoretical surface science and catalysis—calculations and concepts. Advances in Catalysis, 2000, 45: 71–129 https://doi.org/10.1016/S0360-0564(02)45013-4
5	J K Nørskov, F Abild-Pedersen, F Studt, T Bligaard. Density functional theory in surface chemistry and catalysis. Proceedings of the National Academy of Sciences of the United States of America, 2011, 108(3): 937–943 https://doi.org/10.1073/pnas.1006652108
6	G Jones, T Bligaard, F Abild-Pedersen, J K Nørskov. Using scaling relations to understand trends in the catalytic activity of transition metals. Journal of Physics Condensed Matter, 2008, 20(6): 064239 https://doi.org/10.1088/0953-8984/20/6/064239
7	J K Nørskov, T Bligaard, A Logadottir, J R Kitchin, J G Chen, S Pandelov, U Stimming. Trends in the exchange current for hydrogen evolution. Journal of the Electrochemical Society, 2005, 152(3): J23–J26 https://doi.org/10.1149/1.1856988
8	J K Nørskov, J Rossmeisl, A Logadottir, L Lindqvist, J R Kitchin, T Bligaard, H Jónsson. Origin of the overpotential for oxygen reduction at a fuel-cell cathode. Journal of Physical Chemistry B, 2004, 108(46): 17886–17892 https://doi.org/10.1021/jp047349j
9	H Falsig, B Hvolbæk, I S Kristensen, T Jiang, T Bligaard, C H Christensen, J K Nørskov. Trends in the catalytic CO oxidation activity of nanoparticles. Angewandte Chemie International Edition, 2008, 47(26): 4835–4839 https://doi.org/10.1002/anie.200801479
10	C F Dickens, C Kirk, J K Nørskov. Insights into the electrochemical oxygen evolution reaction with ab initio calculations and microkinetic modeling: beyond the limiting potential volcano. Journal of Physical Chemistry C, 2019, 123(31): 18960–18977 https://doi.org/10.1021/acs.jpcc.9b03830
11	H A Hansen, J B Varley, A A Peterson, J K Nørskov. Understanding trends in the electrocatalytic activity of metals and enzymes for CO2 reduction to CO. Journal of Physical Chemistry Letters, 2013, 4(3): 388–392 https://doi.org/10.1021/jz3021155
12	S Pan, H Li, D Liu, R Huang, X Pan, D Ren, J Li, M Shakouri, Q X Zhang, M J Wang. et al.. Efficient and stable noble-metal-free catalyst for acidic water oxidation. Nature Communications, 2022, 13(1): 2294 https://doi.org/10.1038/s41467-022-30064-6
13	I C Man, H Y Su, F Calle-Vallejo, H A Hansen, J I Martínez, N G Inoglu, J Kitchin, T F Jaramillo, J K Nørskov, J Rossmeisl. Universality in oxygen evolution electrocatalysis on oxide surfaces. ChemCatChem, 2011, 3(7): 1159–1165 https://doi.org/10.1002/cctc.201000397
14	H Liu, D Zhang, S M Holmes, C D’Agostino, H Li. Origin of the superior oxygen reduction activity of zirconium nitride in alkaline media. Chemical Science, 2023, 14(34): 9000–9009 https://doi.org/10.1039/D3SC01827J
15	H Xu, L Zhu, Y Nan, Y Xie, D Cheng. Revisit the role of metal dopants in enhancing the selectivity of Ag-catalyzed ethylene epoxidation: optimizing oxophilicity of reaction site via cocatalytic mechanism. ACS Catalysis, 2021, 11(6): 3371–3383 https://doi.org/10.1021/acscatal.0c04951
16	X Liu, J Xiao, H Peng, X Hong, K Chan, J K Nørskov. Understanding trends in electrochemical carbon dioxide reduction rates. Nature Communications, 2017, 8(1): 15438 https://doi.org/10.1038/ncomms15438
17	J K Nørskov, T Bligaard, J Rossmeisl, C H Christensen. Towards the computational design of solid catalysts. Nature Chemistry, 2009, 1(1): 37–46 https://doi.org/10.1038/nchem.121
18	S R Kelly, C Kirk, K Chan, J K Nørskov. Electric field effects in oxygen reduction kinetics: rationalizing pH dependence at the Pt(111), Au(111), and Au(100) Electrodes. Journal of Physical Chemistry C, 2020, 124(27): 14581–14591 https://doi.org/10.1021/acs.jpcc.0c02127
19	A J Medford, C Shi, M J Hoffmann, A C Lausche, S R Fitzgibbon, T Bligaard, J K Nørskov. CatMAP: a software package for descriptor-based microkinetic mapping of catalytic trends. Catalysis Letters, 2015, 145(3): 794–807 https://doi.org/10.1007/s10562-015-1495-6
20	H Liu, X Jia, A Cao, L Wei, C D’Agostino, H Li. The surface states of transition metal X-ides under electrocatalytic conditions. Journal of Chemical Physics, 2023, 158(12): 124705 https://doi.org/10.1063/5.0147123
21	H A Hansen, J Rossmeisl, J K Nørskov. Surface Pourbaix diagrams and oxygen reduction activity of Pt, Ag and Ni(111) surfaces studied by DFT. Physical Chemistry Chemical Physics, 2008, 10(25): 3722–3730 https://doi.org/10.1039/b803956a
22	O Vinogradova, D Krishnamurthy, V Pande, V Viswanathan. Quantifying confidence in DFT-predicted surface pourbaix diagrams of transition-metal electrode-electrolyte interfaces. Langmuir, 2018, 34(41): 12259–12269 https://doi.org/10.1021/acs.langmuir.8b02219
23	W Yang, Z Jia, B Zhou, L Wei, Z Gao, H Li. Surface states of dual-atom catalysts should be considered for analysis of electrocatalytic activity. Communications Chemistry, 2023, 6(1): 6 https://doi.org/10.1038/s42004-022-00810-4

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