Thermodynamic and kinetic properties of hydrogen defect pairs in SrTiO3 from density functional theory
Literature Information
Publication Date
2011-07-18
DOI
10.1039/C1CP20406H
Impact Factor
3.676
Authors
Nikolaos Bonanos, Jan Rossmeisl, Tejs Vegge
View Original
Abstract
A density functional theory investigation of the thermodynamic and kinetic properties of hydrogen–hydrogen defect interactions in the cubic SrTiO3 perovskite is presented. We find a net attraction between two hydrogen atoms with an optimal separation of ∼2.3 Å. The energy gain is ca. 0.33 eV compared to two non-interacting H defects. The main cause of the net attractive potential is elastic defect interactions through lattice deformation. Two possible diffusion paths for the hydrogen defect pair are investigated and are both determined to be faster than the corresponding diffusion path for single hydrogen atoms. Finally, we set up a simple model to determine the contribution from the double hydrogen defect to the total hydrogen flux, and find the double defect to be the main diffusing species at temperatures below ca. 400 °C. Post submission infrared absorption experiments show excellent agreement with the proposed properties of the double hydrogen defect.
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Source Journal
Physical Chemistry Chemical Physics
CiteScore:
5.5
Self-citation Rate:
10.3%
Articles per Year:
3036
Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
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Molecular Formula:
C17H26BNO3
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CAS Number:
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Molecular Formula:
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