首页> 外文会议>Materials Research Society Symposium on Functional Materials for Solid Oxide Fuel Cells >Energetics of Protonic Species in Yttrium-doped Barium Zirconate: A Density Functional Theory Study
【24h】

Energetics of Protonic Species in Yttrium-doped Barium Zirconate: A Density Functional Theory Study

机译:钇掺杂钡锆锆碳酸钡中质子种类的能量学:密度泛函理论研究

获取原文

摘要

Density functional theory calculations are used to study the equilibrium energetics of protons on the surface and in the bulk of Y-doped BaZrO_3. It is shown that protonic species in direct contact with Y dopants have energies lower than in perfect BaZrO_3 by up to 0.4 eV. This energetic stabilization is achieved when the protonic species is in direct contact with two Y dopants. On the (001) surface of BaZrO_3, protonic species are found to be energetically more stable than in the bulk by 1.1 eV and 1.6 eV on the BaO and ZrO_2 surface terminations, respectively. At these terminations, the energy of protons recover the bulk value after penetrating three surface layers, and the energy cost associated with bulk incorporation is larger than 1 eV.
机译:密度泛函理论计算用于研究表面上质子的平衡能量和大部分Y掺杂的Bazro_3。结果表明,与Y掺杂剂直接接触的质子物种具有低于完美的Bazro_3至0.4eV的能量。当质子种类与两个Y掺杂剂直接接触时,实现了这种能量稳定化。在Bazro_3的(001)表面上,发现质子物种比在BaO和ZrO_2表面终端上的大量稳定性更稳定,分别为1.1eV和1.6eV。在这些终端中,质子的能量在穿透三个表面层之后恢复散装值,与散装掺入相关的能量成本大于1eV。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号