Hybrid DFT investigation of the energetics of Mg ion diffusion in α-MoO3
Abstract
We report that rechargeable batteries that utilize divalent Mg ions as the charge carrier species can in principle achieve substantially greater volumetric energy densities than conventional Li-ion batteries. One significant impediment to the development of commercially viable Mg-ion batteries is the slow rate of Mg ion diffusion through otherwise promising cathode materials. Accurate prediction of the activation energies associated with this diffusion process using density functional theory (DFT) is especially challenging due to self-interaction errors intrinsic to DFT that lead to over-delocalization of the d-electrons. One effective but highly computationally demanding approach to reducing self-interaction errors is the use of hybrid functionals, which incorporate a fraction of exact Hartree–Fock exchange. In this work, we assess the effects of exact exchange on computed activation energies for ion diffusion in one potential cathode material, α-MoO3. In contrast to previous studies that primarily utilize non-hybrid functionals, we perform nudged elastic band calculations in which the nuclear coordinates are fully converged using both hybrid functionals and k-point sampling. Additionally, it is found that while non-hybrid functionals indicate the existence of thermodynamically accessible channels for bulk Mg ion diffusion in all three dimensions, hybrid functionals predict that some of these channels are largely inaccessible undermore »
- Authors:
-
[1];
[2];
[3];
[4]
- Molecular Sciences Software Institute, Blacksburg, VA (Untied States)
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Joint Center for Energy Storage Research, Molecular Foundry
- Publication Date:
- Research Org.:
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1497952
- Alternate Identifier(s):
- OSTI ID: 1471750; OSTI ID: 1490609
- Report Number(s):
- LLNL-JRNL-756999
Journal ID: ISSN 1463-9076; PPCPFQ; 944677
- Grant/Contract Number:
- AC52-07NA27344; AC02-05CH11231; AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Chemistry Chemical Physics. PCCP
- Additional Journal Information:
- Journal Volume: 20; Journal Issue: 38; Journal ID: ISSN 1463-9076
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 25 ENERGY STORAGE
Citation Formats
Barnes, Taylor A., Wan, Liwen F., Kent, Paul R. C., and Prendergast, David. Hybrid DFT investigation of the energetics of Mg ion diffusion in α-MoO3. United States: N. p., 2018.
Web. doi:10.1039/C8CP05511D.
Barnes, Taylor A., Wan, Liwen F., Kent, Paul R. C., & Prendergast, David. Hybrid DFT investigation of the energetics of Mg ion diffusion in α-MoO3. United States. https://doi.org/10.1039/C8CP05511D
Barnes, Taylor A., Wan, Liwen F., Kent, Paul R. C., and Prendergast, David. Fri .
"Hybrid DFT investigation of the energetics of Mg ion diffusion in α-MoO3". United States. https://doi.org/10.1039/C8CP05511D. https://www.osti.gov/servlets/purl/1497952.
@article{osti_1497952,
title = {Hybrid DFT investigation of the energetics of Mg ion diffusion in α-MoO3},
author = {Barnes, Taylor A. and Wan, Liwen F. and Kent, Paul R. C. and Prendergast, David},
abstractNote = {We report that rechargeable batteries that utilize divalent Mg ions as the charge carrier species can in principle achieve substantially greater volumetric energy densities than conventional Li-ion batteries. One significant impediment to the development of commercially viable Mg-ion batteries is the slow rate of Mg ion diffusion through otherwise promising cathode materials. Accurate prediction of the activation energies associated with this diffusion process using density functional theory (DFT) is especially challenging due to self-interaction errors intrinsic to DFT that lead to over-delocalization of the d-electrons. One effective but highly computationally demanding approach to reducing self-interaction errors is the use of hybrid functionals, which incorporate a fraction of exact Hartree–Fock exchange. In this work, we assess the effects of exact exchange on computed activation energies for ion diffusion in one potential cathode material, α-MoO3. In contrast to previous studies that primarily utilize non-hybrid functionals, we perform nudged elastic band calculations in which the nuclear coordinates are fully converged using both hybrid functionals and k-point sampling. Additionally, it is found that while non-hybrid functionals indicate the existence of thermodynamically accessible channels for bulk Mg ion diffusion in all three dimensions, hybrid functionals predict that some of these channels are largely inaccessible under typical charge/discharge conditions. Furthermore, it is demonstrated that certain commonly used approximations for incorporating the effects of Hartree–Fock exchange are inadequate for this system, including DFT+U calculations and the use of single-point hybrid calculations using atomic positions obtained using non-hybrid functionals.},
doi = {10.1039/C8CP05511D},
journal = {Physical Chemistry Chemical Physics. PCCP},
number = 38,
volume = 20,
place = {United States},
year = {Fri Sep 14 00:00:00 EDT 2018},
month = {Fri Sep 14 00:00:00 EDT 2018}
}
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