Applying a hybrid solvation model for simulating electrified Pt(111) and Ag(111) water interface Jack Hinsch and Yun Wang Griffith University, Australia Fuel cell technology can solve several issues when transferring to a green economy. Yet, the high cost of industry- standard Pt electrocatalysts for oxygen reduction reaction (ORR) limits their viability 1 . As a result, efforts to discover and investigate potential replacements are paramount. Silver is a viable alternative as it shares many properties with Pt 2,3 . Yet, few theoretical studies have considered the electrified Ag/water interface. Currently, ab initio molecular dynamics simulations are used to reveal the atomistic details of the electrified interface. However, representing each water molecule explicitly can be computationally exhausting and limits the extent of studies. Our work shows that static density functional theory (DFT) with a hybrid solvation model can accurately describe both the electrified Pt and Ag(111) water interface with reduced resource costs. Additionally, by combining both explicit and implicit water expressions, calculations can be done faster with minimal deviation from experimental results 4,5. With this modelling technique, we study the ORR processes on Ag(111) with the consideration of the impacts from water solvents and applied bias potential. The adsorption properties of reaction intermediates, including OOH, OH and O, are investigated. Our results reveal that the influence of the solvent and applied bias potential is significant. Our findings may, therefore, provide atomistic operando insights for Ag-based electrocatalytic ORR processes, which can be used to facilitate the development of fuel cells. References 1. Cruz-Martínez, H.; Rojas-Chávez, H.; Matadamas-Ortiz, P. T.; Ortiz-Herrera, J. C.; López-Chávez, E.; Solorza-Feria, O.; Medina, D. I. Current progress of Pt-based ORR electrocatalysts for PEMFCs: An integrated view combining theory and experiment. Materials Today Physics 2021 , 19 , 100406. 2. DOI: https://doi.org/10.1016/j.mtphys.2021.100406. Hinsch, J. J.; Liu, J.; Wang, Y. Reinvestigating oxygen adsorption on Ag(111) by using strongly constrained and appropriately normed semi-local density functional with the revised Vydrov van Voorhis van der Waals force correction. The Journal of Chemical Physics 2021 , 155 (23), 234704. DOI: 10.1063/5.0073407. 3. Hinsch, J. J.; Liu, J.; White, J. J.; Wang, Y. The Role of Steps on Silver Nanoparticles in Electrocatalytic Oxygen Reduction. Catalysts 2022 , 12 (6), 576. 4. Fang, Y.; Ding, S.-Y.; Zhang, M.; Steinmann, S. N.; Hu, R.; Mao, B.-W.; Feliu, J. M.; Tian, Z.-Q. Revisiting the Atomistic Structures at the Interface of Au(111) Electrode–Sulfuric Acid Solution. Journal of the American Chemical Society 2020 , 142 (20), 9439-9446. DOI: 10.1021/jacs.0c02639. 5. Gossenberger, F.; Juarez, F.; Gross, A. Sulfate, Bisulfate, and Hydrogen Co-adsorption on Pt(111) and Au(111) in an Electrochemical Environment. Front Chem 2020 , 8 , 634. DOI: 10.3389/fchem.2020.00634 From NLM PubMed-not- MEDLINE.
P18
© The Author(s), 2023
Made with FlippingBook Learn more on our blog