Accession Number:

ADA626923

Title:

Novel MC/BZY Proton Conductor: Materials Development, Device Evaluation, and Theoretical Exploration using CI and DFT Methods

Descriptive Note:

Technical rept. 2013-2014

Corporate Author:

BENEDICT COLL COLUMBIA SC

Personal Author(s):

Report Date:

2014-01-01

Pagination or Media Count:

7.0

Abstract:

During this reporting period, our DFT efforts were focused on determining the surface energy of BaZrO3 perovskite with different surface terminations . We first optimized the bulk structure of BaZrO3 perovskite. Second, we cleaved the low index surface, namely 100, 110 and 111 surfaces, and examined the stability of these surfaces by evaluating their surface energies. Third, we select ed the most stable surface as the basis for constructing the super-surface, and then introduced the pairs of Y atoms and oxygen vacancies one vacancy for each pair of Y to build the surface of BaZr 0.8Y0.2 O3-delta . In the next reporting period, we will introduce the OH - and CO3exp2- to the super-surface to simulate the proton conducting behaviors at the interface between BaZr 0.8Y0.2 O3-delta and carbonate.

Subject Categories:

  • Physical Chemistry
  • Electrical and Electronic Equipment

Distribution Statement:

APPROVED FOR PUBLIC RELEASE