Optimal Principle on Composition of B Site Elements in Perovskite Electrodes with Sr at A Site for Solid Oxide Fuel Cell

doi:10.15541/jim20160677

Abstract

Abstract:

Based on ab inito method, the binding energies of SrBO₃ perovskite type electrode materials in solid oxide fuel cell in which B site chosen from 3^rd to 6^th periods elements were calculated. Effect of elements used in B site on the formation of cubic or hexagonal crystal structure was discussed. Structure stability diagram that contained three phases (unstable, cubic stable and hexagonal stable phases) was achieved. The distribution rule of composition points in this diagram was confirmed by inducing radius and valence data of cations at B site as validation data. Besides, there being plenty of experimental materials data in literature was introduced to this structure stability diagram, according to their compositions and lever rule. Distribution area of the obtained data was analysed and the results locate quite concentrated, indicating that the optimized area is centered by along the Mo-Fe-Co line. Within this area, our calculations find that formation energy and migration energy of oxygen vacancy as well as the band gap of the materials are suitable to be used as electrode materials in solid oxide fuel cell. The optimization area in SrBO₃ structure stability diagram can provide meaningful guidance for material selection.

Key words: solid oxide fuel cell, perovskite type electrodes, first principle calculations, data analytics

CLC Number:

TQ174

CHANG Xi-Wang, CHEN Ning, WANG Li-Jun, LI Fu-Shen, BIAN Liu-Zhen, CHOU Kuo-Chih. Optimal Principle on Composition of B Site Elements in Perovskite Electrodes with Sr at A Site for Solid Oxide Fuel Cell[J]. Journal of Inorganic Materials, 2017, 32(10): 1055-1062.

Figures/Tables 6

References 55

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Composition	Cathode/ Anode	Electrolyte/ Anode (Cathode)	Cell Supporting Part	Conductivity (S•cm^-¹)/ Temperature(℃)	Power density (mW·cm^-²) /Temperature(℃)
SrCo_0.7Fe_0.2Nb_0.1O_3-_δ^[31]	Cathode	SDC*/NiO-SDC	Electrolyte	304/350	630/800
SrCo_0.7Fe_0.2Nb_0.1O_3-_δ^[32]	Cathode	SDC/NiO-SDC	Anode		1587/600
SrCo_0.8Sc_0.2O_3-_δ^[33]	Cathode	SDC/NiO-SDC	Anode		902/600
SrCo_0.9Nb_0.1O_3-_δ^[34]	Cathode	LSGM*/NiO-SDC	Electrolyte	462.7/300	678/800
SrCo_0.9Nb_0.1O_3-_δ^[20]	Cathode	LSGM/NiO-SDC	Electrolyte	50/850	600/850
SrCo_0.95Ti_0.05O_3-_δ^[35]	Cathode	LSGM/SMF*	Electrolyte	398/350	824/850
SrCo_0.97V_0.03O_3-_δ^[32]	Cathode	LSGM/SMF	Electrolyte	8/850	550/850
SrCo_0.95Sn_0.05O_3-_δ^[36]	Cathode	SDC/NiO-SDC	Anode	545/550	847/700
SrCo_0.7Fe_0.2Ta_0.1O_3-_δ^[37]	Cathode	LSGM/NiO-SDC	Electrolyte	249.4/350	652.9/800
SrCo_0.95Sb_0.05O_3-_δ	Cathode	LSGM/SMM*	Electrolyte	500/400^[38]	618/850^[39]
SrCo_0.9Ta_0.1O_3-_δ^[40]	Cathode	-		471/325
SrFe_0.95Ti_0.05O_3-_δ^[41]	Cathode	LSGM/NiO-SDC	Electrolyte	72/650	605/800
SrFe_0.75Cr_0.25O_3-_δ^[8]	Symmetry Electrode	-		22/600
SrFe_0.7Cu_0.3O_3-_δ^[42]	Cathode	-		54/800
SrFe_0.9Nb_0.1O_3-_δ^[43]	Cathode	SDC/NiO-SDC	Electrolyte	104.4/450	407/800
SrFe_0.75Zr_0.25O_3-_δ^[44]	Symmetry Electrode	LSGM	Electrolyte	11.2/650	425/800
SrFe_0.75Mo_0.25O_3-_δ	Symmetry Electrode	LSGM	Electrolyte	23.8/650^[11]	970/800^[45]
SrMo_0.9Fe_0.1O_3-_δ^[46]	Anode	LSGM/SCF*	Electrolyte	305/50	874/850
SrMo_0.9Co_0.1O_3-_δ^[47]	Anode	LSGM/SCF	Electrolyte	386/50	793/850
SrMo_0.9Cr_0.1O_3-_δ^[48]	Anode	LSGM/SCF	Electrolyte	365/50	755/850
SrTi_0.8Nb_0.2O_3-_δ^[49]	Anode	LSGM/LSCF*	Electrolyte		794/850
SrFe_0.8Ta_0.2O_3-_δ^[50]	Cathode	-		25.9/700
SrFe_0.9W_0.1O_3-_δ^[51]	Anode	-		60.4/700

Composition	Cathode/ Anode	Electrolyte/ Anode (Cathode)	Cell Supporting Part	Conductivity (S•cm^-¹)/ Temperature(℃)	Power density (mW·cm^-²) /Temperature(℃)
SrCo_0.7Fe_0.2Nb_0.1O_3-_δ^[31]	Cathode	SDC*/NiO-SDC	Electrolyte	304/350	630/800
SrCo_0.7Fe_0.2Nb_0.1O_3-_δ^[32]	Cathode	SDC/NiO-SDC	Anode		1587/600
SrCo_0.8Sc_0.2O_3-_δ^[33]	Cathode	SDC/NiO-SDC	Anode		902/600
SrCo_0.9Nb_0.1O_3-_δ^[34]	Cathode	LSGM*/NiO-SDC	Electrolyte	462.7/300	678/800
SrCo_0.9Nb_0.1O_3-_δ^[20]	Cathode	LSGM/NiO-SDC	Electrolyte	50/850	600/850
SrCo_0.95Ti_0.05O_3-_δ^[35]	Cathode	LSGM/SMF*	Electrolyte	398/350	824/850
SrCo_0.97V_0.03O_3-_δ^[32]	Cathode	LSGM/SMF	Electrolyte	8/850	550/850
SrCo_0.95Sn_0.05O_3-_δ^[36]	Cathode	SDC/NiO-SDC	Anode	545/550	847/700
SrCo_0.7Fe_0.2Ta_0.1O_3-_δ^[37]	Cathode	LSGM/NiO-SDC	Electrolyte	249.4/350	652.9/800
SrCo_0.95Sb_0.05O_3-_δ	Cathode	LSGM/SMM*	Electrolyte	500/400^[38]	618/850^[39]
SrCo_0.9Ta_0.1O_3-_δ^[40]	Cathode	-		471/325
SrFe_0.95Ti_0.05O_3-_δ^[41]	Cathode	LSGM/NiO-SDC	Electrolyte	72/650	605/800
SrFe_0.75Cr_0.25O_3-_δ^[8]	Symmetry Electrode	-		22/600
SrFe_0.7Cu_0.3O_3-_δ^[42]	Cathode	-		54/800
SrFe_0.9Nb_0.1O_3-_δ^[43]	Cathode	SDC/NiO-SDC	Electrolyte	104.4/450	407/800
SrFe_0.75Zr_0.25O_3-_δ^[44]	Symmetry Electrode	LSGM	Electrolyte	11.2/650	425/800
SrFe_0.75Mo_0.25O_3-_δ	Symmetry Electrode	LSGM	Electrolyte	23.8/650^[11]	970/800^[45]
SrMo_0.9Fe_0.1O_3-_δ^[46]	Anode	LSGM/SCF*	Electrolyte	305/50	874/850
SrMo_0.9Co_0.1O_3-_δ^[47]	Anode	LSGM/SCF	Electrolyte	386/50	793/850
SrMo_0.9Cr_0.1O_3-_δ^[48]	Anode	LSGM/SCF	Electrolyte	365/50	755/850
SrTi_0.8Nb_0.2O_3-_δ^[49]	Anode	LSGM/LSCF*	Electrolyte		794/850
SrFe_0.8Ta_0.2O_3-_δ^[50]	Cathode	-		25.9/700
SrFe_0.9W_0.1O_3-_δ^[51]	Anode	-		60.4/700