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Title: On the C(1s) core level binding energy calculations of MXene carbides. A theoretical approach
Other Titles: Sobre l’energia de lligadura del nivell de core C(1s) de carburs MXene. Una aproximació teòrica
Author: García-Romeral González, Néstor Mauricio
Director/Tutor: Morales García, Ángel
Illas i Riera, Francesc
Keywords: MXenes
Teoria del funcional de densitat
Densitat de càrrega
Treballs de fi de grau
Density functionals
Charge density
Bachelor's thesis
Issue Date: Jun-2020
Abstract: One of the latest families incorporated to the group of bidimensional (2D) materials is the low-dimensional transition metal carbides, nitrides and carbonitrides known as MXenes. These materials have generated a great interest in Material Science due to the potential use as catalysts, (bio-) sensors, neural electrodes, ion batteries, water purification, electrochemical capacitors and photodetectors. Such applications are directly related with the surface properties demanding thus exhaustive analysis by using sensitive techniques such as X-ray Photoelectron Spectroscopy (XPS). Essentially, XPS measures core level electron binding energies, constituting a notorious method for accessing to the information of the materials composition. In the present study, first-principles calculations based on the Density Functional Theory (DFT) are employed to investigate C(1s) binding energy of MXenes along with additional parameters such as the charge of carbon atom. In particular, MXene carbides with M2C stoichiometry (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo and W) are selected to this purpose. The goal is to stablish tentative correlation between C(1s) binding energy and the carbon charge that allows one to understand MXenes based on their composition, and the XPS based experiments
Note: Treballs Finals de Grau de Química, Facultat de Química, Universitat de Barcelona, Any: 2020, Tutors: Ángel Morales García, Francesc Illas Riera
Appears in Collections:Treballs Finals de Grau (TFG) - Química

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