Charge transport through catalytic materials

Maytal Caspary Toroker^a

^aTechnion Israel Institute of Technology, Technion, Haifa 32000, Israel, Haifa, Israel

Proceedings of MATSUS Fall 2024 Conference (MATSUSFall24)

#C&T - electrocat - Computational and theoretical electrocatalysis

Lausanne, Switzerland, 2024 November 12th - 15th

Organizers: Federico Calle-Vallejo and Max Garcia-Melchor

Invited Speaker, Maytal Caspary Toroker, presentation 103
Publication date: 28th August 2024

Functional materials are important for applications in the fields of catalysis and renewable energy. Specific functionalities include charge transport through electronic material components as well as catalytic reactivity on material surfaces. In the talk, I will advocate that there is a relation between charge transport efficiency and reactivity, and therefore developing novel algorithms that calculate both are important for better understanding of intrinsic material limitations. We cover our latest results in developing and using charge transport calculation methods and demonstrate them on catalytic materials. Our home code is developed on a user-friendly GUI and enables to use widely available Density Functional Theory results as input. The methodology is demonstrated on several generic materials such Fe2O3 on top of graphene, a well-studied water oxidation catalyst. We have calculated the cumulative probability of a charge to reach hematite's surface using a wave propagation simulator. Graphene supported hematite has higher cumulative probability of charge transfer than bare hematite. Graphene supported hematite having carbon vacancies in graphene shows higher cumulative probability than its pristine counterpart. These indicatives for improved carrier transport and catalysis are beneficial for water splitting.

References:

[1] L. Bhattacharya, A. Cohen, M. Caspary Toroker, “Theoretical understanding of graphene supported hematite photoanode for solar-driven water splitting applications”, Catalysis Today 442, 114912 (2024).

[2] L. Lakhanlal and M. Caspary Toroker, “Filling the gaps on the relation between electronic conductivity and catalysis of electrocatalysts for water splitting using computational modelling”, Current Opinion in Electrochemistry 101342 (2023).

[3] N. Snir and M. Caspary Toroker, “Simulations for charge transfer and photocurrent calculations using hematite for green hydrogen production”, Energy Advances 3, 451 (2024).

[4] N. Snir and M. Caspary Toroker, “An efficient method to calculate kinetic energy barriers for surface catalysis”, Adv. Theo. Sim. 2300182 (2023).

[5] B. Samanta, A. Morales-Garcia, F. Illas, N. Goga, J. A. Anta, S. Calero, A. Bieberle-Hutter, F. Libisch, A. B. Munoz-Garcia, M. Pavone, Maytal Caspary Toroker, “Challenges of modeling nanostructured materials for photocatalytic water splitting”, Chem. Soc. Rev. 51, 3794 (2022).

[6] N. Snir, N. Yatom, and M. Caspary Toroker, “Progress in understanding hematite electrochemistry through computational modeling”, Computational Materials Science 160, 411 (2019).

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