DFT-Based Functionalization of Graphene with Lithium-Modified Groups for Enhanced Hydrogen Detection: Thermodynamic, Electronic, and Spectroscopic Properties

This study investigates the impact of oxygen-containing functional groups (COO-Li, CO-Li, and O-Li) on the electronic and optical properties of graphene, with a focus on hydrogen sensing applications. Using density functional theory (DFT) calculations, we evaluated the thermodynamic feasibility of t...

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Bibliographic Details

Published in:	Nanomaterials
Main Authors:	Norma A. Rangel-Vázquez, Adrián Bonilla-Petriciolet, Edgar A. Márquez-Brazón, Yectli Huerta, Rosa Zavala-Arce, Juan D. Rodríguez-Macías
Format:	Article
Language:	English
Published:	MDPI AG 2025-08-01
Subjects:	DFT simulation FTIR electronic distribution hydrogen thermodynamic properties spectroscopic properties
Online Access:	https://www.mdpi.com/2079-4991/15/16/1234