First‐principles investigation of chemical stability and proton conductivity of M‐doped BaZrO 3 (M=K, Rb, and Cs)

Kang, Sung Gu; Sholl, David S.

doi:10.1111/jace.14839

Title: First‐principles investigation of chemical stability and proton conductivity of M‐doped BaZrO ₃ (M=K, Rb, and Cs)

Abstract

Abstract First‐principles calculations were carried out to examine the chemical stability and proton conductivity of A‐site‐doped BaZrO ₃ . In a previous study, we investigated these two properties of B‐site‐doped BaZrO ₃ . [ RSC Adv. 3 [10] 3333‐3341 (2013)] Here, we investigated BaZrO ₃ doped with K, Rb, and Cs at A‐sites. We found that K‐doped BaZrO ₃ showed the highest proton conductivity and chemical stability among the examined A‐site dopants with respect to the carbonate formation reaction. Remarkably, there is a lack of a trade‐off relationship between chemical stability and proton conductivity in A‐site‐doped BaZrO ₃ .

Authors:

^[1]; Sholl, David S. ^[2]

School of Chemical Engineering University of Ulsan Ulsan Korea, School of Chemical and Biomolecular Engineering Georgia Institute of Technology Atlanta Georgia
School of Chemical and Biomolecular Engineering Georgia Institute of Technology Atlanta Georgia

Publication Date:: Mon Apr 03 00:00:00 EDT 2017

Sponsoring Org.:: USDOE

OSTI Identifier:: 1401295

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of the American Ceramic Society

Additional Journal Information:: Journal Name: Journal of the American Ceramic Society Journal Volume: 100 Journal Issue: 7; Journal ID: ISSN 0002-7820

Publisher:: Wiley-Blackwell

Country of Publication:: United States

Language:: English

Citation Formats


                    Kang, Sung Gu, and Sholl, David S. First‐principles investigation of chemical stability and proton conductivity of M‐doped BaZrO 3 (M=K, Rb, and Cs).  United States: N. p., 2017. 
Web.  doi:10.1111/jace.14839.

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                    Kang, Sung Gu, & Sholl, David S. First‐principles investigation of chemical stability and proton conductivity of M‐doped BaZrO 3 (M=K, Rb, and Cs).  United States.  https://doi.org/10.1111/jace.14839

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                    Kang, Sung Gu, and Sholl, David S. Mon .  
"First‐principles investigation of chemical stability and proton conductivity of M‐doped BaZrO 3 (M=K, Rb, and Cs)".  United States.  https://doi.org/10.1111/jace.14839.

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@article{osti_1401295,

  title        = {First‐principles investigation of chemical stability and proton conductivity of M‐doped BaZrO 3 (M=K, Rb, and Cs)},

  author       = {Kang, Sung Gu and Sholl, David S.},

  abstractNote = {Abstract First‐principles calculations were carried out to examine the chemical stability and proton conductivity of A‐site‐doped BaZrO 3 . In a previous study, we investigated these two properties of B‐site‐doped BaZrO 3 . [ RSC Adv. 3 [10] 3333‐3341 (2013)] Here, we investigated BaZrO 3 doped with K, Rb, and Cs at A‐sites. We found that K‐doped BaZrO 3 showed the highest proton conductivity and chemical stability among the examined A‐site dopants with respect to the carbonate formation reaction. Remarkably, there is a lack of a trade‐off relationship between chemical stability and proton conductivity in A‐site‐doped BaZrO 3 .},

  doi          = {10.1111/jace.14839},

  journal      = {Journal of the American Ceramic Society},

  number       = 7,

  volume       = 100,

  place        = {United States},

  year         = {Mon Apr 03 00:00:00 EDT 2017},

  month        = {Mon Apr 03 00:00:00 EDT 2017}

}

Copy to clipboard

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Works referenced in this record:

Novel Chemically Stable Ba ₃ Ca _1.18 Nb _{1.82– x} Y _x O _9−δ Proton Conductor: Improved Proton Conductivity through Tailored Cation Ordering
journal, March 2014

Wang, Siwei; Chen, Yan; Fang, Shumin
Chemistry of Materials, Vol. 26, Issue 6
DOI: 10.1021/cm403684b

Proton Distribution and Dynamics in Y- and Zn-Doped BaZrO ₃
journal, August 2014

Kitamura, Naoto; Akola, Jaakko; Kohara, Shinji
The Journal of Physical Chemistry C, Vol. 118, Issue 33
DOI: 10.1021/jp502455v

Transport Properties of Potassium-Doped BaZrO[sub 3] in Oxygen- and Water-Vapor-Containing Atmospheres
journal, January 2006

Patnaik, Abhishek S.; Virkar, Anil V.
Journal of The Electrochemical Society, Vol. 153, Issue 7
DOI: 10.1149/1.2203095

Identifying Metal Alloys with High Hydrogen Permeability Using High Throughput Theory and Experimental Testing
journal, November 2011

Kang, Sung Gu; Coulter, Kent E.; Gade, Sabina K.
The Journal of Physical Chemistry Letters, Vol. 2, Issue 24
DOI: 10.1021/jz201393t

Large-Scale Computational Screening of Binary Intermetallics for Membrane-Based Hydrogen Separation
journal, November 2015

Chandrasekhar, Nita; Sholl, David S.
The Journal of Physical Chemistry C, Vol. 119, Issue 47
DOI: 10.1021/acs.jpcc.5b08536

Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
journal, September 1976

Shannon, R. D.
Acta Crystallographica Section A, Vol. 32, Issue 5, p. 751-767
DOI: 10.1107/S0567739476001551

Proton-Conducting Oxides
journal, August 2003

Kreuer, K. D.
Annual Review of Materials Research, Vol. 33, Issue 1, p. 333-359
DOI: 10.1146/annurev.matsci.33.022802.091825

Crystal Structures and Thermodynamic Investigations of LiK(BH ₄ ) ₂ , KBH ₄ , and NaBH ₄ from First-Principles Calculations
journal, November 2009

Kim, Ki Chul; Sholl, David S.
The Journal of Physical Chemistry C, Vol. 114, Issue 1
DOI: 10.1021/jp909120p

Electrical Conductivity of the High-Temperature Proton Conductor BaZr0.9Y0.1O2.95
journal, April 2000

Bohn, Hans G.; Schober, Tilman
Journal of the American Ceramic Society, Vol. 83, Issue 4
DOI: 10.1111/j.1151-2916.2000.tb01272.x

Computational prediction of durable amorphous metal membranes for H2 purification
journal, September 2011

Hao, Shiqiang; Sholl, David S.
Journal of Membrane Science, Vol. 381, Issue 1-2
DOI: 10.1016/j.memsci.2011.07.026

The effect of yttrium dopant on the proton conduction pathways of BaZrO3, a cubic perovskite
journal, June 2010

Gomez, Maria A.; Chunduru, Mythili; Chigweshe, Lorencia
The Journal of Chemical Physics, Vol. 132, Issue 21
DOI: 10.1063/1.3447377

Special points for Brillouin-zone integrations
journal, June 1976

Monkhorst, Hendrik J.; Pack, James D.
Physical Review B, Vol. 13, Issue 12, p. 5188-5192
DOI: 10.1103/PhysRevB.13.5188

Studies on Chemical Stability and Electrical Properties of Proton Conducting Perovskite-Like Doped BaCeO[sub 3]
journal, January 2010

Dauter, Jasmine; Maffei, Nicola; Bhella, Surinderjit S.
Journal of The Electrochemical Society, Vol. 157, Issue 10
DOI: 10.1149/1.3464774

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Kresse, G.; Furthmüller, J.
Physical Review B, Vol. 54, Issue 16, p. 11169-11186
DOI: 10.1103/PhysRevB.54.11169

A new stable BaCeO3-based proton conductor for intermediate-temperature solid oxide fuel cells
journal, March 2009

Xie, Kui; Yan, Ruiqiang; Chen, Xiaorui
Journal of Alloys and Compounds, Vol. 472, Issue 1-2
DOI: 10.1016/j.jallcom.2008.05.036

Alkali metals as efficient A-site acceptor dopants in proton conducting BaZrO ₃
journal, January 2016

Løken, Andreas; Saeed, Sarmad W.; Getz, Marit N.
Journal of Materials Chemistry A, Vol. 4, Issue 23
DOI: 10.1039/C6TA01446A

Investigations on the thermo-chemical stability and electrical conductivity of K-doped Ba3−xKxCaNb2O9−δ (x=0.5, 0.75, 1, 1.25)
journal, June 2011

Bhella, Surinderjit Singh; Thangadurai, Venkataraman
Solid State Ionics, Vol. 192, Issue 1
DOI: 10.1016/j.ssi.2010.05.054

Density Functional Theory
book, March 2009

Sholl, David S.; Steckel, Janice A.
Wiley
DOI: 10.1002/9780470447710

Investigation of the bulk conductivity of BaZr _0.95 M _0.05 O _3-α (M =Al, Er, Ho, Tm, Yb and Y) under wet N ₂
journal, February 2002

Laidoudi, Mouloud; Talib, Ibrahim Abu; Omar, Ramli
Journal of Physics D: Applied Physics, Vol. 35, Issue 4
DOI: 10.1088/0022-3727/35/4/316

Proton trapping in Y and Sn Co-doped BaZrO ₃
journal, January 2015

Dawson, James A.; Tanaka, Isao
Journal of Materials Chemistry A, Vol. 3, Issue 18
DOI: 10.1039/C5TA01450F

Using first-principles calculations to accelerate materials discovery for hydrogen purification membranes by modeling amorphous metals
journal, January 2008

Hao, Shiqiang; Sholl, David S.
Energy & Environmental Science, Vol. 1, Issue 1
DOI: 10.1039/b806909n

Probing hydrogen interactions with amorphous metals using first-principles calculations
journal, February 2009

Hao, Shiqiang; Widom, M.; Sholl, David S.
Journal of Physics: Condensed Matter, Vol. 21, Issue 11
DOI: 10.1088/0953-8984/21/11/115402

Pseudopotential study of binding properties of solids within generalized gradient approximations: The role of core-valence exchange correlation
journal, January 1998

Fuchs, M.; Bockstedte, M.; Pehlke, E.
Physical Review B, Vol. 57, Issue 4
DOI: 10.1103/PhysRevB.57.2134

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Kresse, G.; Hafner, J.
Physical Review B, Vol. 47, Issue 1, p. 558-561
DOI: 10.1103/PhysRevB.47.558

First principles assessment of perovskite dopants for proton conductors with chemical stability and high conductivity
journal, January 2013

Kang, Sung Gu; Sholl, David S.
RSC Advances, Vol. 3, Issue 10
DOI: 10.1039/c2ra23405j

A combined conductivity and DFT study of protons in PbZrO3 and alkaline earth zirconate perovskites
journal, February 2010

Bjørheim, Tor S.; Kuwabara, Akihide; Ahmed, Istaq
Solid State Ionics, Vol. 181, Issue 3-4
DOI: 10.1016/j.ssi.2009.04.013

Ba(Zr0.1Ce0.7Y0.2)O3–δ as an Electrolyte for Low-Temperature Solid-Oxide Fuel Cells
journal, December 2006

Zuo, C.; Zha, S.; Liu, M.
Advanced Materials, Vol. 18, Issue 24
DOI: 10.1002/adma.200601366

Hydration entropy of BaZrO ₃ from first principles phonon calculations
journal, January 2015

Bjørheim, Tor S.; Kotomin, Eugene A.; Maier, Joachim
Journal of Materials Chemistry A, Vol. 3, Issue 14
DOI: 10.1039/C4TA06880G

Transport properties and stability of cobalt doped proton conducting oxides
journal, March 2009

Azimova, Maria A.; McIntosh, Steven
Solid State Ionics, Vol. 180, Issue 2-3
DOI: 10.1016/j.ssi.2008.12.013

A-Site Cation Substitutions in Strained Y-Doped BaZrO ₃ Multilayer Films Leading to Fast Proton Transport Pathways
journal, April 2016

Aruta, Carmela; Han, Chu; Zhou, Si
The Journal of Physical Chemistry C, Vol. 120, Issue 15
DOI: 10.1021/acs.jpcc.6b01963

Proton Mobility in the In-Doped CaZrO ₃ Perovskite Oxide
journal, May 2007

Bilić, Ante; Gale, Julian D.
Chemistry of Materials, Vol. 19, Issue 11
DOI: 10.1021/cm070291b

Ab initio lattice-gas modeling of interstitial hydrogen diffusion in CuPd alloys
journal, January 2005

Kamakoti, Preeti; Sholl, David S.
Physical Review B, Vol. 71, Issue 1
DOI: 10.1103/PhysRevB.71.014301

Characterizing chemical stability and proton conductivity of B-site doped barium hafnate (BaHfO3) and barium stannate (BaSnO3) with first principles modeling
journal, February 2017

Kang, Sung Gu; Sholl, David S.
Journal of Alloys and Compounds, Vol. 693
DOI: 10.1016/j.jallcom.2016.09.221

Combining density functional theory and cluster expansion methods to predict H2 permeance through Pd-based binary alloy membranes
journal, April 2008

Semidey-Flecha, Lymarie; Sholl, David S.
The Journal of Chemical Physics, Vol. 128, Issue 14
DOI: 10.1063/1.2900558

First-Principles Insight into the Hydration Ability and Proton Conduction of the Solid State Proton Conductor, Y and Sn Co-Doped BaZrO ₃
journal, January 2015

Dawson, James A.; Miller, James A.; Tanaka, Isao
Chemistry of Materials, Vol. 27, Issue 3
DOI: 10.1021/cm504110y

Exploring monovalent copper compounds with oxygen and hydrogen
journal, January 2012

Korzhavyi, P. A.; Soroka, I. L.; Isaev, E. I.
Proceedings of the National Academy of Sciences, Vol. 109, Issue 3
DOI: 10.1073/pnas.1115834109

Unraveling the defect chemistry and proton uptake of yttrium-doped barium zirconate
journal, July 2011

Yamazaki, Yoshihiro; Yang, Chih-Kai; Haile, Sossina M.
Scripta Materialia, Vol. 65, Issue 2
DOI: 10.1016/j.scriptamat.2010.12.034

Proton diffusion pathways and rates in Y-doped BaZrO3 solid oxide electrolyte from quantum mechanics
journal, May 2009

Merinov, Boris; Goddard, William
The Journal of Chemical Physics, Vol. 130, Issue 19
DOI: 10.1063/1.3122984

Y and In-doped BaCeO3-BaZrO3 solid solutions: Chemically stable and easily sinterable proton conducting oxides
journal, December 2016

Reddy, G. Srinivas; Bauri, Ranjit
Journal of Alloys and Compounds, Vol. 688
DOI: 10.1016/j.jallcom.2016.07.154

Calculation of free energies from ab initio calculation
journal, March 2002

Ackland, G. J.
Journal of Physics: Condensed Matter, Vol. 14, Issue 11
DOI: 10.1088/0953-8984/14/11/311

Proton conducting alkaline earth zirconates and titanates for high drain electrochemical applications
journal, December 2001

Kreuer, K. D.; Adams, St.; Münch, W.
Solid State Ionics, Vol. 145, Issue 1-4
DOI: 10.1016/S0167-2738(01)00953-5

Transport Properties of Potassium-Doped BaZrO3 in Oxygen and Water Vapor Containing Atmospheres
conference, January 2006

Virkar, Anil V.; Patnaik, Abhishek S.
208th ECS Meeting, ECS Transactions
DOI: 10.1149/1.2215568

Aspects of the formation and mobility of protonic charge carriers and the stability of perovskite-type oxides
journal, October 1999

Kreuer, K. D.
Solid State Ionics, Vol. 125, Issue 1-4
DOI: 10.1016/S0167-2738(99)00188-5

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Title: First‐principles investigation of chemical stability and proton conductivity of M‐doped BaZrO 3 (M=K, Rb, and Cs)

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journal, September 1976

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journal, January 2012

Unraveling the defect chemistry and proton uptake of yttrium-doped barium zirconate
journal, July 2011

Proton diffusion pathways and rates in Y-doped BaZrO3 solid oxide electrolyte from quantum mechanics
journal, May 2009

Y and In-doped BaCeO3-BaZrO3 solid solutions: Chemically stable and easily sinterable proton conducting oxides
journal, December 2016

Calculation of free energies from ab initio calculation
journal, March 2002

Proton conducting alkaline earth zirconates and titanates for high drain electrochemical applications
journal, December 2001

Transport Properties of Potassium-Doped BaZrO3 in Oxygen and Water Vapor Containing Atmospheres
conference, January 2006

Aspects of the formation and mobility of protonic charge carriers and the stability of perovskite-type oxides
journal, October 1999