Theoretical Studies of Oxygen Reduction and Proton Transfer in SOFCs and Nerve Agents on Selected Surfaces

Abstract

Using theoretical and computational chemistry methods, we have studied the oxygen reduction and proton transfer in molten carbonate salts related to solid oxide fuel cells, and adsorption of nerve agents of sarin on surfaces of CaO, graphene and graphane. The mechanism of oxygen reduction through CO52- and CO42- is confirmed for the first time by DFT. It was found the proton has very good mobility in molten carbonate salts with activation energy of ~8.0 kcal/mol, which agrees with the value measured by experiment. For sarin on the selected surfaces, its polarized phosphate region as Lewis-base acts as the binding agent. The binding energy ranges from 2.4-13.2 kcal/mol at the level of CI, showing relative weak interactions with the surfaces.

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Document Details

Document Type
Technical Report
Publication Date
Nov 19, 2015
Accession Number
AD1010054

Entities

People

  • Changyong Qin
  • Jerry L. Whitten

Organizations

  • Benedict College

Tags

Communities of Interest

  • Advanced Electronics

DTIC Thesaurus Topics

  • Chemical Compounds
  • Chemical Engineering
  • Chemical Synthesis
  • Chemical Warfare
  • Chemistry
  • Computational Chemistry
  • Computational Chemistry Methods
  • Computational Science
  • Crystal Structure
  • Density Functional Theory
  • Molecular Dynamics
  • Nerve Agents
  • Physical Chemistry
  • Solid Oxide Fuel Cells
  • Spectra
  • Spectroscopy
  • Thermochemistry

Fields of Study

  • Chemistry
  • Materials science

Readers

  • Electrochemical Engineering/ Fuel Cell Technologies
  • Quantum Chemistry

Technology Areas

  • Biotechnology
  • Microelectronics