Strain-induced tunable energy barrier of proton diffusion in Y-doped BaCeO3 and Y-doped BaZrO3

Hongwei Niu, Yuhang Jing, Yi Sun, Licheng Guo, Narayana R. Aluru, Weiqi Li, Jianqun Yang, Xingji Li

Research output: Contribution to journalArticlepeer-review

Abstract

In this paper, the strain effects on the energy barrier of proton diffusion in Y-doped BaCeO3 (BCY) and Y-doped BaZrO3 (BZY) are investigated by detailed density functional theory calculations. The energy barrier of proton rotation decreases when the tensile strain is applied. For intra-octahedral proton transfer, the energy barrier decreases when the tensile strain is applied while for inter-octahedral proton transfer the energy barrier increases when the tensile strain is applied. However, we found that for intra-octahedral proton transfer the energy barrier of BZY shows the opposite strain effect. To understand the underlying mechanism behind this opposite trend we decomposed proton diffusion into three elementary steps and the opposite trend of the energy barrier of BCY and BZY during intra-octahedral proton transfer is pinpointed to the opposite bond order change of the hydrogen bond. In all, we explored the strain effects on the energy barrier of proton diffusion in BCY and BZY from a microscopic perspective, showing the potential to tune the energy barrier of proton transport in perovskite oxide with strain engineering and thus design novel proton conductors.

Original languageEnglish (US)
Pages (from-to)7816-7824
Number of pages9
JournalInternational Journal of Energy Research
Volume46
Issue number6
DOIs
StatePublished - May 2022

Keywords

  • density functional theory
  • energy barrier
  • perovskite oxide
  • proton diffusion
  • strain effect

ASJC Scopus subject areas

  • Renewable Energy, Sustainability and the Environment
  • Nuclear Energy and Engineering
  • Fuel Technology
  • Energy Engineering and Power Technology

Fingerprint

Dive into the research topics of 'Strain-induced tunable energy barrier of proton diffusion in Y-doped BaCeO3 and Y-doped BaZrO3'. Together they form a unique fingerprint.

Cite this