First-principles study for the enhanced sulfur tolerance of Ni(1 1 1) surface alloyed with Pb
作者： Yanxing Zhang , Zongxian Yang
DOI: 10.1016/J.SUSC.2018.01.002
关键词: Solid oxide fuel cell 、 Density functional theory 、 Sulfur 、 Oxide 、 Inorganic chemistry 、 Anode 、 Catalysis 、 Dissociation (chemistry) 、 Adsorption 、 Chemistry
摘要: Abstract The adsorption of H 2 S, HS, and the dissociation S on Ni Pb/Ni (1 1 1) are systematically studied using first-principles method based density functional theory. It is found that barriers greatly increased by alloying with Pb atoms in Ni(1 1 1) surface, while barrier for formation reduced. In addition, sulfur atom weakened a lot. results indicate may be good way to increase tolerance anode catalysts solid oxide fuel cells.
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sci-hub.se 参考文章(38)
Yanxing Zhang, Zhengyang Wan, Zongxian Yang, The sulfur poisoning of the nickel/oxygen-enriched yttria-stabilized zirconia Journal of Power Sources. ,vol. 293, pp. 635- 641 ,(2015) , 10.1016/J.JPOWSOUR.2015.05.044
DF Li, HY Xiao, XT Zu, HN Dong, None, First-principles study of the Ni(1 1 1)(3×3)R30°–Pb surface Physica B-condensed Matter. ,vol. 392, pp. 217- 220 ,(2007) , 10.1016/J.PHYSB.2006.11.020
K. Sasaki, K. Susuki, A. Iyoshi, M. Uchimura, N. Imamura, H. Kusaba, Y. Teraoka, H. Fuchino, K. Tsujimoto, Y. Uchida, N. Jingo, H2S Poisoning of Solid Oxide Fuel Cells Journal of The Electrochemical Society. ,vol. 153, ,(2006) , 10.1149/1.2336075
Ashildur Logadottir, T Holm Rod, Jens Kehlet Nørskov, Bjørk Hammer, Søren Dahl, CJH Jacobsen, None, The Brønsted-Evans-Polanyi relation and the volcano plot for ammonia synthesis over transition metal catalysts Journal of Catalysis. ,vol. 197, pp. 229- 231 ,(2001) , 10.1006/JCAT.2000.3087
G. Kresse, D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method Physical Review B. ,vol. 59, pp. 1758- 1775 ,(1999) , 10.1103/PHYSREVB.59.1758
Kenji Umezawa, Shigemitsu Nakanishi, Takahiro Yumura, Walter M. Gibson, Masatoshi Watanabe, Yoshiaki Kido, Shunya Yamamoto, Yasushi Aoki, Hiroshi Naramoto, Surface structure analysis of Ni ( 111 ) − ( 3 × 3 ) R 30 ° − Pb by impact-collision ion-scattering spectroscopy Physical Review B. ,vol. 56, pp. 10585- 10589 ,(1997) , 10.1103/PHYSREVB.56.10585
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
Zhe Cheng, Jeng-Han Wang, YongMan Choi, Lei Yang, M. C. Lin, Meilin Liu, From Ni-YSZ to sulfur-tolerant anode materials for SOFCs: electrochemical behavior, in situ characterization, modeling, and future perspectives Energy and Environmental Science. ,vol. 4, pp. 4380- 4409 ,(2011) , 10.1039/C1EE01758F
Jeng-Han Wang, Meilin Liu, Computational study of sulfur–nickel interactions: A new S–Ni phase diagram Electrochemistry Communications. ,vol. 9, pp. 2212- 2217 ,(2007) , 10.1016/J.ELECOM.2007.06.022
Yoshio Matsuzaki, Isamu Yasuda, The poisoning effect of sulfur-containing impurity gas on a SOFC anode: Part I. Dependence on temperature, time, and impurity concentration Solid State Ionics. ,vol. 132, pp. 261- 269 ,(2000) , 10.1016/S0167-2738(00)00653-6