7th IMRMPT

Abstract

Abstract information

English title:	Mercury species adsorption on a T-MnO2 monolayer: a first-principles study
Spanish title:	Adsorci�n de especies de mercurio sobre una monocapa T-MnO2: un estudio de primeros principios
English abstract:	We have studied the adsorption of the mercury species Hg0, HgCl and HgCl2 on a T-MnO2 monolayer by means of first-principles calculations within the framework of Density Functional Theory (DFT). The electronic and magnetic structure of bulk T-MnO2 and its monolayer were first analyzed, both are ferromagnetic indirect gap semiconductors with similar magnetic stabilization energies. Besides, the energetic stability of the T-MnO2 monolayer was studied. The most favorable adsorption configurations were characterized structurally and electronically and some dissociation pathways for HgCl and HgCl2 were studied. It is found that a T-MnO2 monolayer shows high affinity for the chemical adsorption of HgCl whereas Hg0 and HgCl2 are physisorbed.
Spanish abstract:	Se realiz� un estudio de primeros principios con la Teor�a del Funcional de la Densidad (DFT), de la adsorci�n de las especies de mercurio Hg0, HgCl and HgCl2 sobre una monocapa T-MnO2. Se analiz� la estructura electr�nica y magn�tica del T-MnO2 en sus formas en volumen y monocapas, ambos materiales mostraron un comportamiento de semiconductor de gap indirecto ferromagn�tico con energ�as de estabilizaci�n magn�tica similares. As� mismo, la estabilidad energ�tica de la monocapa T-MnO2 fue analizada. Seguidamente, se caracterizaron estructural y electr�nicamente las configuraciones de adsorci�n energ�ticamente m�s favorables, y algunos caminos de disociaci�n de las mol�culas HgCl y HgCl2 fueron estudiadas. Finalmente, se demostr� que la monocapa de T-MnO2 muestra alta afinidad para la adsorci�n qu�mica de la especie HgCl, mientras que, para las especies Hg0 y HgCl2 una adsorci�n f�sica fue observada.
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Authors

Name	Institution	Email
C�sar Ortega L�pez	Universidad De C�rdoba	cesarorlo@gmail.com
Jorge M. Osorio Guillen	Instituto de F�sica, Universidad de Antioquia	mario.osorio@udea.edu.co
Juan David Morinson Negrete	Universidad de C�rdoba	juanmorinson@correo.unicordoba.edu.co

Presentation

Room:	Principal Room
Date:	June 9, 2023
Hour:	12:00 - 12:20

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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

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