Influence of carbon in lead matrix for lead acid battery application: A density functional theory approach

Kaushik Yanamandra, Rakesh K. Behera, Nikhil Gupta

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Recent research in developing novel lead electrodes composed of carbon and lead composites have shown potential of increasing the ability of lead-acid batteries to store energy in grid scale applications but many technical challenges persist. One challenging obstacle is that influence of carbon on lead matrix in these new battery systems are obscure and the mechanism taking place at the atomic level is difficult to investigate experimentally. However, a better understanding of the working mechanisms of battery materials is crucial for developing new advanced batteries toward industrial applications. In this paper the density functional theory (DFT) calculation are carried out using the Vienna Ab-initio Simulation Package (VASP) with spin-polarized generalized gradient approximation (GGA) functional parametrized by Perdew, Burke, and Enrzerhof (PBE) is used to describe the exchange and correlation energies of the electrons. Herein, a systematic increase in system site with decrease in C concentration was investigated in Pb using DFT. This study provides vital fundamental data on Pb-C structure such as density of states, band structures, defect formation energies.

Original languageEnglish (US)
Title of host publication36th Technical Conference of the American Society for Composites 2021
Subtitle of host publicationComposites Ingenuity Taking on Challenges in Environment-Energy-Economy, ASC 2021
EditorsOzden Ochoa
PublisherDEStech Publications
Pages293-302
Number of pages10
ISBN (Electronic)9781713837596
StatePublished - 2021
Event36th Technical Conference of the American Society for Composites 2021: Composites Ingenuity Taking on Challenges in Environment-Energy-Economy, ASC 2021 - College Station, Virtual, United States
Duration: Sep 20 2021Sep 22 2021

Publication series

Name36th Technical Conference of the American Society for Composites 2021: Composites Ingenuity Taking on Challenges in Environment-Energy-Economy, ASC 2021
Volume1

Conference

Conference36th Technical Conference of the American Society for Composites 2021: Composites Ingenuity Taking on Challenges in Environment-Energy-Economy, ASC 2021
Country/TerritoryUnited States
CityCollege Station, Virtual
Period9/20/219/22/21

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