7th IMRMPT

Abstract

Abstract information

English title:	Consequences of adding small copper clusters on the 001 surfaces of anatase
Spanish title:	Consecuencias de agregar peque�os cl�steres de cobre sobre superficies 001 de anatasa
English abstract:	Using first-principles simulations based on the density functional theory (DFT) under the GGA approximation of Perdew-Burke-Ernzerhof (PBE), the Hubbard U correction and considering the Van der Waals interactions, we have investigated the effects that produce to add small copper clusters (CuN, N=1-4 atoms) on the 001 surfaces of anatase. It has been found that the main effects of copper clusters on the electronic properties of anatase are to produce midgap states of two different way. The frist are Cu−Ti bonds and the second one are Ti3+ polarons states. Here, we discuss how these states could improve the photocatalytic activity of anatase.
Spanish abstract:	Usando simulaciones de primeros principios basadas en la teor�a del funcional de la densidad (DFT) bajo la aproximaci�n GGA de Perdew-Burke-Ernzerhof (PBE), la correcci�n Hubbard U y considerando las interacciones de Van der Waals, hemos investigado los efectos que produce agregar peque�os cl�steres de cobre (CuN, N = 1-4 �tomos) en las superficies 001 de anatasa. Se ha encontrado que los principales efectos de los cl�steres de cobre sobre las propiedades electr�nicas de la anatasa son producir estados intermedios, en la banda prohibida de energ�a, de dos maneras diferentes. El primero son enlaces Cu−Ti y el segundo son estados de polarones Ti3+. Aqu�, discutimos c�mo estos estados podr�an mejorar la actividad fotocatal�tica de la anatasa.
Topic:
Presentation Type:
Speaker:

Authors

Name	Institution	Email
Luis Arturo Alcal� Varilla	Universidad de C�rdoba - Colombia	lalcala@correo.unicordoba.edu.co
Francisco Jos� Torres Hoyos	Universidad de C�rdoba - Colombia	ftorres@correo.unicordoba.edu.co
NICOL�S DE LA ESPRIELLA V�LEZ	UNIVERSIDAD DE C�RDOBA	ndelaespriella@correo.unicordoba.edu.co

Presentation

Room:	Principal Room
Date:	June 7, 2023
Hour:	14:00 - 14:20

Back

7^th IMRMPT
Seventh International Meeting for Researchers in Materials and Plasma Technology

Previous editions:

        1st IMRMPT 2011
        2nd IMRMPT 2013
        3rd IMRMPT 2015
        4th IMRMPT 2017
        5th IMRMPT 2019
        5+1 IMRMPT 2021

Contact information:
imrmpt@foristom.org

Copyright 2022 FORISTOM
All rights reserved