DFT+U calculation of Sm3+ and Sr2+ co-doping effect on performance of CeO2-based electrolyte

Chen Mei-Na; Zhang Lei; Gao Hui-Ying; Xuan Yan; Ren Jun-Feng; Lin Zi-Jing

doi:10.7498/aps.67.20172748

Abstract

Solid oxide fuel cells (SOFCs) have been attracting people's attention for their high energy conversion efficiency, good fuel compatibility, no precious metal catalysts, and pollution-free emissions. However, the high operating temperature (800-1200℃) of the traditional SOFC can reduce the long-term stability and cause the difficulties in either the selecting of material or the sealing of SOFC. Therefore, great efforts have been devoted to developing the intermediate temperature SOFC (IT-SOFC), which works at 600-800℃. In the IT-SOFC, the ionic conductivity of doped CeO2-based electrolyte has a significant advantage relative to that of the conventional yttria-stabilized zirconia (YSZ) electrolyte. For example, at 600℃, the ionic conductivity of Sm-doped CeO2 is 0.02 S/cm much higher than that of the traditional YSZ electrolyte (only 0.0032 S/cm). Therefore, the doped CeO2-based electrolyte is a very promising electrolyte for IT-SOFC.Recently, the co-doping of two different elements into CeO2 has become a hot research topic. The ionic conductivity of Sm3+ and Sr2+ co-doped CeO2 has proved to be nearly twice as high as that of Sm3+ doped CeO2 (SDC). However, the mechanism for the co-doping effect on the conductivity of CeO2 is not clear. In this paper, Sm3+ and Sr2+ co-doped CeO2 is systematically studied using the DFT+U method. The microscopic properties of the Sm3+ and Sr2+ co-doped CeO2 including electronic density of states, band structure, oxygen vacancy formation energy and oxygen vacancy migration energy and so on have been calculated and analyzed by comparing with those of the Sm3+ or Sr2+ single doped CeO2. The calculation results indicate that Sm3+ and Sr2+ co-doping has a synergistic effect on the performance improvement of CeO2-based electrolyte, which can not only suppress the electronic conductivity of doped CeO2 system, but also can reduce the oxygen vacancy formation energy on the basis of single doped CeO2. The existence of Sm3+ can help to reduce the trapping effect of Sr2+ on oxygen vacancies, meanwhile the addition of Sr2+ can further reduce the minimum oxygen vacancy migration energy on the basis of SDC. Calculations by the climbing image nudged elastic band (CINEB) method indicate that the oxygen vacancy migration energy of the co-doped system can reach as low as 0.314/0.295 eV, which is lower than the minimum oxygen vacancy migration energy of SDC. Our research reveals the synergistic mechanism for Sm3+ and Sr2+ co-doping effect on the conductivity of CeO2, which is of great instructive significance for the further research and development of other high-performance co-doped electrolyte materials in IT-SOFC.

Keywords:

Authors and contacts

1.
School of Physics and Electronics, Shandong Normal University, Jinan 250358, China;
2.
Department of Physics, University of Science and Technology of China, Hefei 230026, China

Corresponding author: Chen Mei-Na, mnchen@sdnu.edu.cn

Funds: Project supported by National Natural Science Foundation of China (Grant No. 51602183), the Shandong Provincial Natural Science Foundation, China (Grant No. ZR2014BP003), the China Postdoctoral Science Foundation (Grant No. 2015M572074), and the Undergraduate Scientific Research Foundation of Shandong Normal University, China (Grant No. 2017BKSKY35).

References

[1]	Steele B 2000 Solid State Ionics 129 95
[2]	Maheshwari A, Wiemhfer H D 2015 Ceram. Int. 41 9122
[3]	Shi F 2010 Int. J. Hydrogen Energ. 35 10556
[4]	Baqu L, Caneiro A, Moreno M S, Serquis A 2008 Electrochem. Commun. 10 1905
[5]	Shi F, Song X P 2010 Int. J. Hydrogen Energ. 35 10620
[6]	Tao Z T, Ding H P, Chen X H, Hou G H, Zhang Q F, Tang M, Gu W 2016 J. Alloy. Compd. 663 750
[7]	Peng R R, Xia C R, Fu Q X, Meng G Y, Peng D K 2002 Mater. Lett. 56 1043
[8]	Shi F, Xiao H T 2013 Int. J. Hydrogen Energ. 38 2318
[9]	Chen L J, Tang Y H, Cui L X, Ouyang C Y, Shi S Q 2013 J. Power Sources 234 69
[10]	Cui L X, Tang Y H, Zhang H, Hector Jr L G, Ouyang C Y, Shi S Q, Li H, Chen L 2012 Chem. Chem. Phys. 14 1923
[11]	Shi S Q, Ke X Z, Ouyang C Y, Zhang H, Ding H C, Tang Y H, Zhou W W, Li P J, Lei M S, Tang W H 2009 J. Power Sources 194 830
[12]	Shi S Q, Tang Y H, Ouyang C Y, Cui L X, Xin X G, Li P J, Zhou W W, Zhang H, Lei M S, Chen L Q 2010 J. Phys. Chem. Solids 71 788
[13]	Tang Y H, Zhang H, Cui L X, Ouyang C Y, Shi S Q, Tang W H, Li H, Chen L Q 2012 J. Power Sources 197 28
[14]	Li P J, Zhou W W, Tang Y H, Zhang H, Shi S Q 2010 Acta Phys. Sin. 59 3426 (in Chinese)[李沛娟, 周薇薇, 唐元昊, 张华, 施思齐 2010 物理学报 59 3426]
[15]	Bowman W J, Zhu J, Sharma R, Crozier P A 2015 Solid State Ionics 272 9
[16]	Zha S W, Xia C R, Meng G Y 2003 J. Power Sources 115 44
[17]	Nilsson J O, Vekilova O Y, Hellman O, Klarbring J, Simak S I, Skorodumova N V 2016 Phys. Rev. B 93 024102
[18]	Guo C, Wei S X, Zhou S N, Zhang T, Wang Z J, Ng S P, Lu X P, Wu C M L, Guo W Y 2017 ACS Appl. Mater. Inter. 9 26107
[19]	Tang Y H, Zhang H, Guan C M, Shen J Q, Shi S Q, Tang W H 2012 Sci. Sin.-Phys. Mech. Astron. 42 914 (in Chinese)[唐元昊, 张华, 管春梅, 沈静琴, 施思齐, 唐为华 2012 中国科学:物理学力学天文学 42 914]
[20]	Fu Z M, Sun Q, Ma D W, Zhang N, An Y P, Yang Z X 2017 Appl. Phys. Lett. 111 023903
[21]	Mogensen M, Sammes N M, Tompsett G A 2000 Solid State Ionics 129 63
[22]	Tang Y H, Zhang H, Cui L X, Ouyang C Y, Shi S Q, Tang W H, Li H, Lee J S, Chen L Q 2010 Phys. Rev. B 82 125104
[23]	Xiong Y P, Yamaji K, Horita T, Sakai N, Yokokawa H 2004 J. Electrochem. Soc. 151 A407
[24]	Yoshida H, Inagaki T, Miura K, Inaba M, Ogumi Z 2003 Solid State Ionics 160 109
[25]	Zhang D S, Qian Y L, Shi L Y, Mai H L, Gao R H, Zhang J P, Yu W J, Cao W G 2012 Catal. Commun. 26 164
[26]	Zhang T S, Hing P, Huang H T, Kilner J 2002 J. Mater. Sci. 37 997
[27]	Singh P, Hegde M 2010 Cryst. Growth Des. 10 2995
[28]	Nakayama M, Martin M 2009 Phys. Chem. Chem. Phys. 11 3241
[29]	Yahiro H, Eguchi K, Arai H 1989 Solid State Ionics 36 71
[30]	Ou D R, Mori T, Ye F, Zou J, Auchterlonie G, Drennan J 2008 Phys. Rev. B 77 024108
[31]	Kashyap D, Patro P K, Lenka R K, Mahata T, Sinha P K 2014 Ceram. Int. 40 11869
[32]	Jaiswal N, Upadhyay S, Kumar D, Parkash O 2014 Int. J. Hydrogen Energ. 39 543
[33]	Yamamura H, Katoh E, Ichikawa M, Kakinuma K, Mori T, Haneda H 2000 Electrochemistry 68 455
[34]	Ji Y, Liu J, He T M, Wang J X, Su W H 2005 J. Alloy. Compd. 389 317
[35]	Banerjee S, Devi P S, Topwal D, Mandal S, Menon K 2007 Adv. Funct. Mater. 17 2847
[36]	Cioateră N, Parvulescu V, Rolle A, Vannier R 2009 Solid State Ionics 180 681
[37]	Kasse R M, Nino J C 2013 J. Alloy. Compd. 575 399
[38]	Yoshida H, Deguchi H, Miura K, Horiuchi M, Inagaki T 2001 Solid State Ionics 140 191
[39]	Burbano M, Nadin S, Marrocchelli D, Salanne M, Watson G W 2014 Phys. Chem. Chem. Phys. 16 8320
[40]	Andersson D A, Simak S I, Skorodumova N V, Abrikosov I A, Johansson B 2006 Proc. Natl. Acad. Sci. USA 103 3518
[41]	Alaydrus M, Sakaue M, Aspera S M, Wungu T D, Linh T P, Kasai H, Ishihara T, Mohri T 2013 J. Phys.:Condens. Mater. 25 225401
[42]	Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[43]	Blchl P E 1994 Phys. Rev. B 50 17953
[44]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[45]	Nolan M, Grigoleit S, Sayle D C, Parker S C, Watson G W 2005 Surf. Sci. 576 217
[46]	Feng J, Xiao B, Wan C, Qu Z, Huang Z, Chen J, Zhou R, Pan W 2011 Acta Mater. 59 1742
[47]	Henkelman G, Uberuaga B P, Jnsson H 2000 J. Chem. Phys. 113 9901
[48]	Gerward L, Olsen J S, Petit L, Vaitheeswaran G, Kanchana V, Svane A 2005 J. Alloy. Compd. 400 56
[49]	Lucid A K, Keating P R, Allen J P, Watson G W 2016 J. Phys. Chem. C 120 23430

Cited By

[1]	Steele B 2000 Solid State Ionics 129 95
[2]	Maheshwari A, Wiemhfer H D 2015 Ceram. Int. 41 9122
[3]	Shi F 2010 Int. J. Hydrogen Energ. 35 10556
[4]	Baqu L, Caneiro A, Moreno M S, Serquis A 2008 Electrochem. Commun. 10 1905
[5]	Shi F, Song X P 2010 Int. J. Hydrogen Energ. 35 10620
[6]	Tao Z T, Ding H P, Chen X H, Hou G H, Zhang Q F, Tang M, Gu W 2016 J. Alloy. Compd. 663 750
[7]	Peng R R, Xia C R, Fu Q X, Meng G Y, Peng D K 2002 Mater. Lett. 56 1043
[8]	Shi F, Xiao H T 2013 Int. J. Hydrogen Energ. 38 2318
[9]	Chen L J, Tang Y H, Cui L X, Ouyang C Y, Shi S Q 2013 J. Power Sources 234 69
[10]	Cui L X, Tang Y H, Zhang H, Hector Jr L G, Ouyang C Y, Shi S Q, Li H, Chen L 2012 Chem. Chem. Phys. 14 1923
[11]	Shi S Q, Ke X Z, Ouyang C Y, Zhang H, Ding H C, Tang Y H, Zhou W W, Li P J, Lei M S, Tang W H 2009 J. Power Sources 194 830
[12]	Shi S Q, Tang Y H, Ouyang C Y, Cui L X, Xin X G, Li P J, Zhou W W, Zhang H, Lei M S, Chen L Q 2010 J. Phys. Chem. Solids 71 788
[13]	Tang Y H, Zhang H, Cui L X, Ouyang C Y, Shi S Q, Tang W H, Li H, Chen L Q 2012 J. Power Sources 197 28
[14]	Li P J, Zhou W W, Tang Y H, Zhang H, Shi S Q 2010 Acta Phys. Sin. 59 3426 (in Chinese)[李沛娟, 周薇薇, 唐元昊, 张华, 施思齐 2010 物理学报 59 3426]
[15]	Bowman W J, Zhu J, Sharma R, Crozier P A 2015 Solid State Ionics 272 9
[16]	Zha S W, Xia C R, Meng G Y 2003 J. Power Sources 115 44
[17]	Nilsson J O, Vekilova O Y, Hellman O, Klarbring J, Simak S I, Skorodumova N V 2016 Phys. Rev. B 93 024102
[18]	Guo C, Wei S X, Zhou S N, Zhang T, Wang Z J, Ng S P, Lu X P, Wu C M L, Guo W Y 2017 ACS Appl. Mater. Inter. 9 26107
[19]	Tang Y H, Zhang H, Guan C M, Shen J Q, Shi S Q, Tang W H 2012 Sci. Sin.-Phys. Mech. Astron. 42 914 (in Chinese)[唐元昊, 张华, 管春梅, 沈静琴, 施思齐, 唐为华 2012 中国科学:物理学力学天文学 42 914]
[20]	Fu Z M, Sun Q, Ma D W, Zhang N, An Y P, Yang Z X 2017 Appl. Phys. Lett. 111 023903
[21]	Mogensen M, Sammes N M, Tompsett G A 2000 Solid State Ionics 129 63
[22]	Tang Y H, Zhang H, Cui L X, Ouyang C Y, Shi S Q, Tang W H, Li H, Lee J S, Chen L Q 2010 Phys. Rev. B 82 125104
[23]	Xiong Y P, Yamaji K, Horita T, Sakai N, Yokokawa H 2004 J. Electrochem. Soc. 151 A407
[24]	Yoshida H, Inagaki T, Miura K, Inaba M, Ogumi Z 2003 Solid State Ionics 160 109
[25]	Zhang D S, Qian Y L, Shi L Y, Mai H L, Gao R H, Zhang J P, Yu W J, Cao W G 2012 Catal. Commun. 26 164
[26]	Zhang T S, Hing P, Huang H T, Kilner J 2002 J. Mater. Sci. 37 997
[27]	Singh P, Hegde M 2010 Cryst. Growth Des. 10 2995
[28]	Nakayama M, Martin M 2009 Phys. Chem. Chem. Phys. 11 3241
[29]	Yahiro H, Eguchi K, Arai H 1989 Solid State Ionics 36 71
[30]	Ou D R, Mori T, Ye F, Zou J, Auchterlonie G, Drennan J 2008 Phys. Rev. B 77 024108
[31]	Kashyap D, Patro P K, Lenka R K, Mahata T, Sinha P K 2014 Ceram. Int. 40 11869
[32]	Jaiswal N, Upadhyay S, Kumar D, Parkash O 2014 Int. J. Hydrogen Energ. 39 543
[33]	Yamamura H, Katoh E, Ichikawa M, Kakinuma K, Mori T, Haneda H 2000 Electrochemistry 68 455
[34]	Ji Y, Liu J, He T M, Wang J X, Su W H 2005 J. Alloy. Compd. 389 317
[35]	Banerjee S, Devi P S, Topwal D, Mandal S, Menon K 2007 Adv. Funct. Mater. 17 2847
[36]	Cioateră N, Parvulescu V, Rolle A, Vannier R 2009 Solid State Ionics 180 681
[37]	Kasse R M, Nino J C 2013 J. Alloy. Compd. 575 399
[38]	Yoshida H, Deguchi H, Miura K, Horiuchi M, Inagaki T 2001 Solid State Ionics 140 191
[39]	Burbano M, Nadin S, Marrocchelli D, Salanne M, Watson G W 2014 Phys. Chem. Chem. Phys. 16 8320
[40]	Andersson D A, Simak S I, Skorodumova N V, Abrikosov I A, Johansson B 2006 Proc. Natl. Acad. Sci. USA 103 3518
[41]	Alaydrus M, Sakaue M, Aspera S M, Wungu T D, Linh T P, Kasai H, Ishihara T, Mohri T 2013 J. Phys.:Condens. Mater. 25 225401
[42]	Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[43]	Blchl P E 1994 Phys. Rev. B 50 17953
[44]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[45]	Nolan M, Grigoleit S, Sayle D C, Parker S C, Watson G W 2005 Surf. Sci. 576 217
[46]	Feng J, Xiao B, Wan C, Qu Z, Huang Z, Chen J, Zhou R, Pan W 2011 Acta Mater. 59 1742
[47]	Henkelman G, Uberuaga B P, Jnsson H 2000 J. Chem. Phys. 113 9901
[48]	Gerward L, Olsen J S, Petit L, Vaitheeswaran G, Kanchana V, Svane A 2005 J. Alloy. Compd. 400 56
[49]	Lucid A K, Keating P R, Allen J P, Watson G W 2016 J. Phys. Chem. C 120 23430

[1]	Xie JiaMiao, Li JingYang, Zhou JiaYi, Hao WenQian. Analysis of electrode crack propagation in solid oxide fuel cell with pre-crack. Acta Physica Sinica, 2024, 73(23): . doi: 10.7498/aps.73.20241176
[2]	Li Gao-Fang, Yin Wen, Huang Jing-Guo, Cui Hao-Yang, Ye Han-Jing, Gao Yan-Qing, Huang Zhi-Ming, Chu Jun-Hao. Conductivity in sulfur doped gallium selenide crystals measured by terahertz time-domain spectroscopy. Acta Physica Sinica, 2023, 72(4): 047801. doi: 10.7498/aps.72.20221548
[3]	Shen Shuang-Lin, Zhang Xiao-Kun, Wan Xing-Wen, Zheng Ke-Qing, Ling Yi-Han, Wang Shao-Rong. Study on extremely high temperature gradient at entrance of solid oxide fuel cell by preheating model. Acta Physica Sinica, 2022, 71(16): 164401. doi: 10.7498/aps.71.20220031
[4]	Xu Han, Zhang Lu. Influences of space charge layer effect on oxygen vacancy transport adjacent to three phase boundaries within solid oxide fuel cells. Acta Physica Sinica, 2021, 70(12): 128801. doi: 10.7498/aps.70.20210012
[5]	Xu Han, Zhang Lu, Dang Zheng. Coupling mechanism of mass transport and electrochemical reaction within patterned anode of solid oxide fuel cell. Acta Physica Sinica, 2020, 69(9): 098801. doi: 10.7498/aps.69.20191697
[6]	Yan Xiao-Tong, Hou Yu-Hua, Zheng Shou-Hong, Huang You-Lin, Tao Xiao-Ma. First-principles study of effects of Ga, Ge and As doping on electrochemical properties and electronic structure of Li₂CoSiO₄ serving as cathode material for Li-ion batteries. Acta Physica Sinica, 2019, 68(18): 187101. doi: 10.7498/aps.68.20190503
[7]	Zheng Lu-Min, Zhong Shu-Ying, Xu Bo, Ouyang Chu-Ying. First-principles study of rare-earth-doped cathode materials Li₂MnO₃ in Li-ion batteries. Acta Physica Sinica, 2019, 68(13): 138201. doi: 10.7498/aps.68.20190509
[8]	Qu Ling-Feng, Hou Qing-Yu, Xu Zhen-Chao, Zhao Chun-Wang. Photoelectric properties of Ti doped ZnO: First principles calculation. Acta Physica Sinica, 2016, 65(15): 157201. doi: 10.7498/aps.65.157201
[9]	Fu Zhi-Jian, Jia Li-Jun, Xia Ji-Hong, Tang Ke, Li Zhao-Hong, Quan Wei-Long, Chen Qi-Feng. A simple and effective simulation for electrical conductivity of warm dense titanium. Acta Physica Sinica, 2016, 65(6): 065201. doi: 10.7498/aps.65.065201
[10]	Zhang Zhao-Fu, Zhou Tie-Ge, Zuo Xu. First-principles calculations of h-BN monolayers by doping with oxygen and sulfur. Acta Physica Sinica, 2013, 62(8): 083102. doi: 10.7498/aps.62.083102
[11]	Wang Ping, Guo Li-Xin, Yang Yin-Tang, Zhang Zhi-Yong. First-principles study on electronic structures of Al, N Co-doped ZnO nanotubes. Acta Physica Sinica, 2013, 62(5): 056105. doi: 10.7498/aps.62.056105
[12]	Hou Qing-Yu, Ma Wen, Ying Chun. First principles study of effects of the concentration of Ga/N highly doped p-type ZnO on electric conductivity performance and red shift. Acta Physica Sinica, 2012, 61(1): 017103. doi: 10.7498/aps.61.017103
[13]	Hou Qing-Yu, Zao Chun-Wang, Li Ji-Jun, Wang Gang. Frist principles study of effect of high Al doping concentrationof p-type ZnO on electric conductivity performance. Acta Physica Sinica, 2011, 60(4): 047104. doi: 10.7498/aps.60.047104
[14]	Liu Jian-Jun. First-principles calculation of electronic structure of (Zn,Al)O and analysis of its conductivity. Acta Physica Sinica, 2011, 60(3): 037102. doi: 10.7498/aps.60.037102
[15]	Hou Qing-Yu, Zhao Chun-Wang, Jin Yong-Jun, Guan Yu-Qin, Lin Lin, Li Ji-Jun. Effects of the concentration of Ga high doping on electric conductivity and red shift of ZnO from frist-principles. Acta Physica Sinica, 2010, 59(6): 4156-4161. doi: 10.7498/aps.59.4156
[16]	Wu Hong-Li, Zhao Xin-Qing, Gong Sheng-Kai. Effect of Nb on electronic structure of NiTi intermetallic compound: A first-principles study. Acta Physica Sinica, 2010, 59(1): 515-520. doi: 10.7498/aps.59.515
[17]	Hou Qing-Yu, Zhao Chun-Wang, Jin Yong-Jun. First-principles study on the effects of the concentration of Al-2N high codoping on the electric conducting performance of ZnO. Acta Physica Sinica, 2009, 58(10): 7136-7140. doi: 10.7498/aps.58.7136
[18]	Jiang Ji-Hao, Wang Gui-Ji, Yang Yu. A new method to measure the electrical conductivity of metals in electric exploding. Acta Physica Sinica, 2008, 57(2): 1123-1127. doi: 10.7498/aps.57.1123
[19]	Hou Qing-Yu, Zhang Yue, Chen Yue, Shang Jia-Xiang, Gu Jing-Hua. Effects of the concentration of oxygen vacancy of anatase on electric conducting performance studied by frist principles calculations. Acta Physica Sinica, 2008, 57(1): 438-442. doi: 10.7498/aps.57.438
[20]	Xu Ren-Xin, Chen Wen, Zhou Jing. Effect of polymer conductance on polarization properties of 0-3 piezoelectric composite. Acta Physica Sinica, 2006, 55(8): 4292-4297. doi: 10.7498/aps.55.4292

Catalog

Vol. 67, Issue 8 - 2018-04-20

Metrics

Abstract views: 7828
PDF Downloads: 207
Cited By: 0

姓名
邮箱
手机号码
标题
留言内容
验证码

Search

Article

留言板