Surface functionalization on the carbide and nitride Mxenes for hydrogen storage

• Grant number: 24/05087-1
• Support Opportunities: Scholarships in Brazil - Doctorate
• Start date: September 01, 2024
• End date: July 31, 2028
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Julio Ricardo Sambrano
• Grantee: Nicolas Ferreira Martins
• Host Institution: Faculdade de Ciências (FC). Universidade Estadual Paulista (UNESP). Campus de Bauru. Bauru , SP, Brazil

Abstract

In contrast to fossil fuels, hydrogen (H2) is a sustainable and renewable alternative in the battle against climate change and can provide clean energy for different platforms, such as automobiles, batteries, and supercapacitors. One of the biggest challenges is the H2 storage, which has different properties depending on the structure and technique used. Due to their advantageous large surface area and n-layer stacking, two-dimensional (2D) materials have been a promising choice for H2 storage. In this sense, Mxenes, a class of 2D structures mainly based on carbides or nitrides, have attracted great attention in view of their accessible process of synthesis, flexibility originated by different terminations on the surface via functional groups and the possibility of interaction with ions, metals, or molecules. As it is a new class of nanomaterial, there are still few studies evaluating the H2 retention capacity when observing a large number of synthesized or theoretically predicted Mxenes, and many of these do without considering the effect of termination by different agents, factors that are boost by looking the influence of the multilayer effect on H2 storage. Considering these notes, the current project seeks to understand the effect of different surface terminations (-O, -OH, -H, -F and -Cl) on the carbide (Ti3C2 and Ti4C3) and nitride (TiN, Ti2N, Ti3N2 and Ti4N3) Mxenes aiming the H2 storage and applying computational simulations based on density functional theory (DFT) for this purpose. Furthermore, mono and multilayer approaches on the Mxenes will also be considered in view of investigating the combined effect of functional groups and interlayer spacing on the gravimetric capacity and adsorption mechanism of H2.

Scientific publications

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

LARANJEIRA, JOSE A. S.; MARTINS, NICOLAS F.; YE, LINGYU; SAMBRANO, JULIO R.; CHEN, XIHAO. Hydrogen storage engineering in PHE-graphene monolayer via potassium (K) decoration. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, v. 123, p. 11-pg., 2025-04-29. (24/05087-1, 20/01144-0, 22/03959-6)

LARANJEIRA, JOSE A. S.; MARTINS, NICOLAS F.; AZEVEDO, SERGIO A.; DENIS, PABLO A.; SAMBRANO, JULIO R.. Unveiling the Superiority of naphthylene over biphenylene in silicon carbide 2D Architectures. COMPUTATIONAL MATERIALS SCIENCE, v. 251, p. 8-pg., 2025-03-01. (24/05087-1, 22/16509-9, 22/03959-6, 20/01144-0)

MARTINS, NICOLAS F.; LARANJEIRA, JOSE A.; FABRIS, GUILHERME S. L.; DENIS, PABLO A.; SAMBRANO, JULIO R.. Irida-graphene as a high-performance anode for sodium batteries. JOURNAL OF ENERGY STORAGE, v. 104, p. 11-pg., 2024-12-20. (20/01144-0, 22/03959-6, 13/07296-2, 24/05087-1, 22/16509-9, 22/00349-2)