Exploration of Battery Materials and Hydrogen Evolution Reactions through Density Functional Theory

Exploration of Battery Materials and Hydrogen Evolution Reactions through Density Functional Theory

• Autor
• Bruno Bueno Ipaves Nascimento
• Co-autores
• Pedro Alves da Silva Autreto
• Resumo

• 2D materials have been extensively explored since the isolation of graphene in 2004. These materials offer flexibility for functionalization with diverse atoms, making them fundamental components for constructing 2D/3D systems with varied properties [1]. Given their potential applications across diverse fields, there is considerable interest in investigating and comprehending the characteristics of functionalized 2D structures. Within this framework, our previous research delved into the properties of bilayers and trilayers of diamond-like silicene, incorporating functionalization with boron, nitrogen, aluminum, and phosphorus atoms [2]. This investigation encompassed a comprehensive analysis of the structural, thermodynamic, dynamic, elastic, and electronic properties of these systems. Upon scrutinizing the electronic structure of these materials, we identified two distinct groups of dynamically stable nanosheets: metallic and semiconductor systems. Moreover, we have previously highlighted the promising attributes of aluminum-functionalized few-layer silicene as an anode material, particularly for advanced metal-ion batteries like sodium and potassium-ion batteries [3]. Our recent findings indicate an enhancement in the catalytic activity of some diamond-like functionalized nanosheets for the hydrogen evolution reaction (HER) through Ti-anchored single-atom catalysts, doping, and vacancy defects. Herein, our goal is to showcase our findings, illustrating the application of Density Functional Theory (DFT) in the investigation of battery materials and extending it to the computational hydrogen electrode approach for a comprehensive evaluation of HER.

  Acknowledgments: This investigation was partially supported by Brazilian agencies CNPq and CAPES.

  References 

  [1]  Ipaves, B., Justo, J. F., and Assali, L. V. C., J. Phys. Chem. C 123, 23195 (2019).

  [2] Ipaves, B., Justo, J. F., and Assali, L. V. C., Phys. Chem. Chem. Phys. 24, 8705 (2022).

  [3]  Ipaves, B., Justo, J. F., and Assali, L. V. C., Mol. Syst. Des. Eng. 8, 379 (2023).

   

   

• Palavras-chave
• 2D materials, batteries, DFT, HER
• Modalidade
• Comunicação oral
• Área Temática
• Nanociência e Nanotecnologia