Oxygen Anion Diffusion in Doped Ceria MxCe1-xO2-0.5x(M=Gd, Sm and Pr): A Molecular Dynamics Simulation Study

被引：6

作者：

Kumari, Neetu ^{[1
]}

Haider, Uzma Anjum M. Ali ^{[1
]}

Basu, Suddhastawa ^{[1
]}

机构：

[1] Indian Inst Technol Delhi, Dept Chem Engn, Renewable Energy Ctr REC Lab, New Delhi 110016, India

来源：

MRS ADVANCES | 2019年 / 4卷 / 13期

关键词：

IONIC-CONDUCTIVITY; SOLID ELECTROLYTES; MIXED CONDUCTORS; SELF-DIFFUSION; CO2; REDUCTION; SURFACE; 1ST-PRINCIPLES; PRASEODYMIUM; STABILITY; EXPANSION;

D O I：

10.1557/adv.2019.165

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Molecular dynamics simulations were utilized to determine the oxygen anion diffusivity in pure ceria (CeO2) and doped ceria MxCe1-xO2-0.5x (M=Gd, Sm and Pr) with varying level of dopant concentration from 5-30% (x - 0.05-0.3). Doping with Gd showed an improvement in oxygen anion diffusivity value by two order of magnitude (D= 4.67x10(-8) cm(2)/s at 1173 K) as compared to the undoped ceria D= 1.33x10(-10)cm(2)/s at 1173 K). 10% of doping level was estimated as the optimum concentration of all the dopants at which all of the doped ceria materials showed maximum diffusivity of oxygen anion. Among the three dopants studied. Pr was observed to show maximum diffusivity of oxygen anion in the temperature range of 773-1173 K of simulations.

引用

收藏

页码：783 / 792

页数：10

相关论文

共 51 条

[1] MD simulations of a doped ceria surface - very large surface ion motion [J].

Baudin, M ;

Wojcik, M ;

Hermansson, K ;

Palmqvist, AEC ;

Muhammed, M .

CHEMICAL PHYSICS LETTERS, 2001, 335 (5-6) :517-523

[2] Chemical expansion of nonstoichiometric Pr0.1Ce0.9O2-δ: Correlation with defect equilibrium model [J].

Bishop, Sean R. ;

Tuller, Harry L. ;

Kuru, Yener ;

Yildiz, Bilge .

JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 2011, 31 (13) :2351-2356

[3] Role of the ceria promoter and carrier on the functionality of Cu-based catalysts in the CO2-to-methanol hydrogenation reaction [J].

Bonura, Giuseppe ;

Arena, Francesco ;

Mezzatesta, Giovanni ;

Cannilla, Catia ;

Spadaro, Lorenzo ;

Frusteri, Francesco .

CATALYSIS TODAY, 2011, 171 (01) :251-256

[4] The classical equation of state of gaseous helium, neon and argon [J].

Buckingham, RA .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1938, 168 (A933) :264-283

[5] Reduction of CO2 to CO at Cu-ceria-gadolinia (CGO) cathode in solid oxide electrolyser [J].

Cheng, C-Y ;

Kelsall, G. H. ;

Kleiminger, L. .

JOURNAL OF APPLIED ELECTROCHEMISTRY, 2013, 43 (11) :1131-1144

[6] Carbon dioxide activation and dissociation on ceria (110): A density functional theory study [J].

Cheng, Zhuo ;

Sherman, Brent J. ;

Lo, Cynthia S. .

JOURNAL OF CHEMICAL PHYSICS, 2013, 138 (01)

[7] Praseodymium and gadolinium doped ceria as a cathode material for low temperature solid oxide fuel cells [J].

Chockalingam, Rajalekshmi ;

Ganguli, Ashok Kumar ;

Basu, Suddhasatwa .

JOURNAL OF POWER SOURCES, 2014, 250 :80-89

[8] A thermochemical study of ceria: exploiting an old material for new modes of energy conversion and CO2 mitigation [J].

Chueh, William C. ;

Haile, Sossina M. .

PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 2010, 368 (1923) :3269-3294

[9] Structural characterization of Tb- and Pr-doped ceria [J].

Coduri, Mauro ;

Scavini, Marco ;

Brunelli, Michela ;

Pedrazzin, Erika ;

Masala, Paolo .

SOLID STATE IONICS, 2014, 268 :150-155

[10] Molecular dynamics simulation of reduced CeO2 [J].

Cui, Zhiwei ;

Sun, Yi ;

Qu, Jianmin .

SOLID STATE IONICS, 2012, 226 :24-29

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