Citation: FU Zhao-Ming, WANG Ming-Yang, ZHANG Yan-Xing, ZHANG Na, YANG Zong-Xian. First-Principles Study on the Microstructure of Triple-Phase Boundaries in the Ni/Yttria-Stabilized Zirconia Anode[J]. Acta Physico-Chimica Sinica, ;2014, 30(6): 1055-1060. doi: 10.3866/PKU.WHXB201404231 shu

First-Principles Study on the Microstructure of Triple-Phase Boundaries in the Ni/Yttria-Stabilized Zirconia Anode

1.
College of Physics and Electronic Engineering, Henan Normal University, Xinxiang 453007, Henan Province, P. R. China

Received Date: 10 February 2014
Available Online: 23 April 2014
Fund Project:

Using the classical Monte Carlo method and density functional theory (DFT) calculations, various stable adsorption configurations for the Ni/yttria-stabilized zirconia anode (Ni/YSZ) were predicted. Compared with previously reported results, more stable triple phase boundary structures were found. Based on these optimized configurations, charge transfer is discussed in detail, as O ion migration occurs where electron transfer from YSZ to Ni is important in describing the electrochemical reaction at the anodes of the solid oxide fuel cells. We thus analyzed the possible factors that affect the degree of electron transfer. The results indicate that a new electrochemical mechanism is at work in the Ni/YSZ system.
- Solid oxide fuel cell,
- First-principles,
- Adsorption,
- Triple-phase boundary,
- Conformational search
1. [1]
  
  (1) Ormerod, R. M. Chem. Soc. Rev. 2003, 32, 17. doi: 10.1039/b105764m
2. [2]
  (2) Williams, M. C.; Strakey, J. P.; Surdoval,W. A.;Wilson, L. C. Solid State Ionics 2006, 177, 2039. doi: 10.1016/j.ssi.2006.02.051
3. [3]
  (3) Meng, X. X.; ng, X.; Yang, N. T.; Tan, X. Y.; Ma, Z. F. Acta Phys. -Chim. Sin. 2013, 29, 1719. [孟秀霞, 宫勋, 杨乃涛, 谭小耀, 马紫峰. 物理化学学报, 2013, 29, 1719.] doi: 10.3866/PKU.WHXB201305151
4. [4]
  (4) Liu, D. D.; Xie, Y. M.; Liu, J.;Wang, J. X. Acta Phys. -Chim. Sin. 2014, 30, 331. [刘丹丹, 谢永敏, 刘江, 王金霞. 物理化学学报, 2014, 30, 331.] doi: 10.3866/PKU.WHXB201312241
5. [5]
  (5) Lei, Z.; Zhu, Q. S.; Han, M. F. Acta Phys. -Chim. Sin. 2010, 26, 583. [雷泽, 朱庆山, 韩敏芳. 物理化学学报, 2010, 26, 583.] doi: 10.3866/PKU.WHXB20100323
6. [6]
  (6) Hansen, K. V.; Norrman, K.; Mogensen, M. J. Am. Chem. Soc. 2004, 151, A1436.
7. [7]
  (7) Sukeshini, A. M.; Habibzadeh, B.; Becker, B. P.; Stoltz, C. A.; Eichhorn, B.W.; Jackson, G. S. J. Am. Chem. Soc. 2006, 153, A705.
8. [8]
  (8) Grgicak, C. M.; Giorgi, J. B. J. Phys. Chem. C 2007, 111, 15446. doi: 10.1021/jp073525n
9. [9]
  (9) Bieberle, A. Gauckler, L. Solid State Ionics 2002, 146, 23. doi: 10.1016/S0167-2738(01)01004-9
10. [10]
  (10) Bessler,W. G. Solid State Ionics 2005, 176, 997. doi: 10.1016/j.ssi.2005.01.002
11. [11]
  (11) Vogler, M.; Bieberle-Hütter, A.; Gauckler, L.;Warnatz, J.; Bessler,W. G. J. Am. Chem. Soc. 2009, 156, B663.
12. [12]
  (12) odwin, D. G.; Zhu, H.; Colclasure, A. M.; Kee, R. J. J. Am. Chem. Soc. 2009, 156, 1004.
13. [13]
  (13) Anderson, A. B.; Vayner, E. Solid State Ionics 2006, 17, 1355.
14. [14]
  (14) Ingram, D. B.; Linic, S. J. Am. Chem. Soc. 2009, 156, B1457.
15. [15]
  (15) Shishkin, M.; Ziegler, T. J. Phys. Chem. C 2009, 113, 21667. doi: 10.1021/jp905615c
16. [16]
  (16) Cucinotta, C. S.; Bernasconi, M.; Parrinello, M. Phys. Rev. Lett. 2011, 107, 206103. doi: 10.1103/PhysRevLett.107.206103
17. [17]
  (17) Ammal, S. C.; Heyden, A. J. Phys. Chem. Lett. 2012, 3, 2767. doi: 10.1021/jz301132b
18. [18]
  (18) Rossmeisl, J.; Bessler,W. G. Solid State Ionics 2008, 178, 1694. doi: 10.1016/j.ssi.2007.10.016
19. [19]
  (19) Shishkin, M.; Ziegler, T. J. Phys. Chem. C 2010, 114, 11209. doi: 10.1021/jp1030575
20. [20]
  (20) Xia, X.; Oldman, R. J.; Catlow, C. R. A. J. Mater. Chem. 2012, 22, 8594. doi: 10.1039/c2jm16604f
21. [21]
  (21) Kresse, G.; Furthmüller, J. Phys. Rev. B 1996, 54, 11169.
22. [22]
  (22) Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865. doi: 10.1103/PhysRevLett.77.3865
23. [23]
  (23) Blöchl, P. E. Phys. Rev. B 1994, 50, 17953. doi: 10.1103/PhysRevB.50.17953
24. [24]
  (24) Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758.
25. [25]
  (25) Henkelman, G.; Arnaldsson, A.; Jónsson, H. Comput. Mater. Sci. 2006, 36, 354. doi: 10.1016/j.commatsci.2005.04.010
26. [26]
  (26) Christensen, A.; Carter, E. A. J. Chem. Phys. 2001, 114, 5816. doi: 10.1063/1.1352079
27. [27]
  (27) Jarvis, E. A.; Carter, E. A. J. Am. Ceram. Soc. 2003, 86, 373.
28. [28]
  (28) Sasaki, T.; Matsunaga, K.; Ohta, H.; Hosono, H.; Yamamoto, T.; Ikuhara, Y. Mater. Trans. 2004, 45, 2137. doi: 10.2320/matertrans.45.2137
29. [29]
  (29) Neyman, K. M.; Inntam, C.; Moskaleva, L. V.; Rösch, N. Chem. Eur. J. 2007, 13, 277. doi: 10.1002/chem.200600545
30. [30]
  (30) Sun, C.; Stimming, U. J. Power Sources 2007, 171, 247. doi: 10.1016/j.jpowsour.2007.06.086
1. [1]
  Hui Wang , Abdelkader Labidi , Menghan Ren , Feroz Shaik , Chuanyi Wang . 微观结构调控的g-C₃N₄在光催化NO转化中的最新进展：吸附/活化位点的关键作用. Acta Physico-Chimica Sinica, 2025, 41(5): 100039-. doi: 10.1016/j.actphy.2024.100039
2. [2]
  Xin XIONG , Qian CHEN , Quan XIE . First principles study of the photoelectric properties and magnetism of La and Yb doped AlN. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1519-1527. doi: 10.11862/CJIC.20240064
3. [3]
  Peng XU , Shasha WANG , Nannan CHEN , Ao WANG , Dongmei YU . Preparation of three-layer magnetic composite Fe₃O₄@polyacrylic acid@ZiF-8 for efficient removal of malachite green in water. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 544-554. doi: 10.11862/CJIC.20230239
4. [4]
  Cheng PENG , Jianwei WEI , Yating CHEN , Nan HU , Hui ZENG . First principles investigation about interference effects of electronic and optical properties of inorganic and lead-free perovskite Cs₃Bi₂X₉ (X=Cl, Br, I). Chinese Journal of Inorganic Chemistry, 2024, 40(3): 555-560. doi: 10.11862/CJIC.20230282
5. [5]
  Zeyu XU , Anlei DANG , Bihua DENG , Xiaoxin ZUO , Yu LU , Ping YANG , Wenzhu YIN . Evaluation of the efficacy of graphene oxide quantum dots as an ovalbumin delivery platform and adjuvant for immune enhancement. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1065-1078. doi: 10.11862/CJIC.20240099
6. [6]
  Jingke LIU , Jia CHEN , Yingchao HAN . Nano hydroxyapatite stable suspension system: Preparation and cobalt adsorption performance. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1763-1774. doi: 10.11862/CJIC.20240060
7. [7]
  Jia Zhou , Huaying Zhong . Experimental Design of Computational Materials Science Combined with Machine Learning. University Chemistry, 2025, 40(3): 171-177. doi: 10.12461/PKU.DXHX202406004
8. [8]
  Jing Wang , Pingping Li , Yuehui Wang , Yifan Xiu , Bingqian Zhang , Shuwen Wang , Hongtao Gao . Treatment and Discharge Evaluation of Phosphorus-Containing Wastewater. University Chemistry, 2024, 39(5): 52-62. doi: 10.3866/PKU.DXHX202309097
9. [9]
  Guang Huang , Lei Li , Dingyi Zhang , Xingze Wang , Yugai Huang , Wenhui Liang , Zhifen Guo , Wenmei Jiao . Cobalt’s Valor, Nickel’s Foe: A Comprehensive Chemical Experiment Utilizing a Cobalt-based Imidazolate Framework for Nickel Ion Removal. University Chemistry, 2024, 39(8): 174-183. doi: 10.3866/PKU.DXHX202311051
10. [10]
  Fugui XI , Du LI , Zhourui YAN , Hui WANG , Junyu XIANG , Zhiyun DONG . Functionalized zirconium metal-organic frameworks for the removal of tetracycline from water. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 683-694. doi: 10.11862/CJIC.20240291
11. [11]
  Yaping Li , Sai An , Aiqing Cao , Shilong Li , Ming Lei . The Application of Molecular Simulation Software in Structural Chemistry Education: First-Principles Calculation of NiFe Layered Double Hydroxide. University Chemistry, 2025, 40(3): 160-170. doi: 10.12461/PKU.DXHX202405185
12. [12]
  Zhenming Xu , Mingbo Zheng , Zhenhui Liu , Duo Chen , Qingsheng Liu . Experimental Design of Project-Driven Teaching in Computational Materials Science: First-Principles Calculations of the LiFePO₄ Cathode Material for Lithium-Ion Batteries. University Chemistry, 2024, 39(4): 140-148. doi: 10.3866/PKU.DXHX202307022
13. [13]
  Qianwen Han , Tenglong Zhu , Qiuqiu Lü , Mahong Yu , Qin Zhong . 氢电极支撑可逆固体氧化物电池性能及电化学不对称性优化. Acta Physico-Chimica Sinica, 2025, 41(1): 2309037-. doi: 10.3866/PKU.WHXB202309037
14. [14]
  Jin CHANG . Supercapacitor performance and first-principles calculation study of Co-doping Ni(OH)₂. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1697-1707. doi: 10.11862/CJIC.20240108
15. [15]
  Ping ZHANG , Chenchen ZHAO , Xiaoyun CUI , Bing XIE , Yihan LIU , Haiyu LIN , Jiale ZHANG , Yu'nan CHEN . Preparation and adsorption-photocatalytic performance of ZnAl@layered double oxides. Chinese Journal of Inorganic Chemistry, 2024, 40(10): 1965-1974. doi: 10.11862/CJIC.20240014
16. [16]
  Ru SONG , Biao WANG , Chunling LU , Bingbing NIU , Dongchao QIU . Electrochemical properties of stable and highly active PrBa_0.5Sr_0.5Fe_1.6Ni_0.4O_5+δ cathode material. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 639-649. doi: 10.11862/CJIC.20240397
17. [17]
  Shenhao QIU , Qingquan XIAO , Huazhu TANG , Quan XIE . First-principles study on electronic structure, optical and magnetic properties of rare earth elements X (X=Sc, Y, La, Ce, Eu) doped with two-dimensional GaSe. Chinese Journal of Inorganic Chemistry, 2024, 40(11): 2250-2258. doi: 10.11862/CJIC.20240104
18. [18]
  Shuanglin TIAN , Tinghong GAO , Yutao LIU , Qian CHEN , Quan XIE , Qingquan XIAO , Yongchao LIANG . First-principles study of adsorption of Cl₂ and CO gas molecules by transition metal-doped g-GaN. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1189-1200. doi: 10.11862/CJIC.20230482
19. [19]
  Mingyang Men , Jinghua Wu , Gaozhan Liu , Jing Zhang , Nini Zhang , Xiayin Yao . 液相法制备硫化物固体电解质及其在全固态锂电池中的应用. Acta Physico-Chimica Sinica, 2025, 41(1): 2309019-. doi: 10.3866/PKU.WHXB202309019
20. [20]
  Yanhui Zhong , Ran Wang , Zian Lin . Analysis of Halogenated Quinone Compounds in Environmental Water by Dispersive Solid-Phase Extraction with Liquid Chromatography-Triple Quadrupole Mass Spectrometry. University Chemistry, 2024, 39(11): 296-303. doi: 10.12461/PKU.DXHX202402017

Get Citation

PDF

XML

Metrics

PDF Downloads(530)
Abstract views(762)
HTML views(38)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142