Sep 23 – 27, 2024
Ensenada, México
America/Tijuana timezone

INFLUENCE OF GRAPHENE FUNCTIONALIZATION IN MANGANESE DIOXIDE ELECTRONIC PROPERTIES: A COMPUTATIONAL STUDY

Not scheduled
1h 30m
Museo Caracol (Ensenada, México)

Museo Caracol

Ensenada, México

Caracol Centro Científico y Cultural A.C Club Rotario 3, Zona Federal, 22800 Ensenada, B.C.
Poster Theory and Simulation of Materials THEORY AND SIMULATION OF MATERIALS

Speaker

Dr Elizabeth Fernández García (CNyN-CICESE)

Description

Metal oxides and carbon materials are exceptionally compatible material choices for electrode materials on supercapacitors due to their capacity to provide high pseudocapacitance and superior electrical conductivity. Among metal oxides, MnO2 possesses one of the highest theoretical pseudocapacitances, and birnessite layered polyphorm allows fast charge-discharge electrosorption. This compatibility, in turn, results in heightened specific energy and power, respectively. Nevertheless, the deposition of metal oxides onto various carbon allotropes presents several challenges when it comes to harnessing the full potential of carbon's extensive specific surface area and electrical conductivity. Achieving the optimal metal oxide loading of a particular carbon allotrope surface is a key challenge. With this in mind, we are conducting an investigation into the interactions between carbon nanocomposite materials with functional groups (such as OH, COOH, NH2) and birnessite MnO2. Therefore, we introduce in silico models of carbon nanostructures with the mentioned functional groups and MnO2. Morse potential function calculations results indicate better affinity.

Reference

Huanping Yang, Jian Jiang, Weiwei Zhou, Linfei Lai,. Influences of graphene oxide support on the electrochemical performances of graphene oxide-MnO2 nanocomposites. Nanoscale Research Letters, 6:531 (2011). http://dx.doi.org/10.1186/1556-276X-6-531

This work was supported by

Funding provided by the project CONAHCYT 21077.
CONAHCYT scholarship and CICESE program 000275.

Keywords MnO2, Carbon nanomaterials, Functional Groups, Energy Storage, DFT.
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Authors

Dr Ana Karina Cuentas Gallegos (CNyN) Dr Christian Alejandro Celaya López (CNyN) Dr Elizabeth Fernández García (CNyN-CICESE) Dr Jesus Muñiz Soria (IER)

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