Determining Surface Chemistry and Vibrational Properties of SOFC Anode Materials Through ab initio Calculations

被引：2

作者：

Parkes, Michael ^{[1
]}

Refson, Keith ^{[2
]}

d'Avezac, Mayeul ^{[4
]}

Offer, Greg ^{[1
]}

Brandon, Nigel ^{[1
]}

Harrison, Nicholas ^{[2
,3
]}

机构：

[1] Univ London Imperial Coll Sci Technol & Med, Dept Earth Sci & Engn, London SW7 2BP, England

[2] STFC, Rutherford Appleton Lab, Didcot OX11 0QX, Oxon, England

[3] Thomas Young Ctr, Dept Chem, London SW7 2AZ, England

[4] UCL, Res Comp & Facilitating Serv, Res Software Dev Team, London WC1E 6BT, England

来源：

SOLID OXIDE FUEL CELLS 13 (SOFC-XIII) | 2013年 / 57卷 / 01期

基金：

英国工程与自然科学研究理事会;

关键词：

OXIDE FUEL-CELLS; ZIRCONIA; SIMULATION; OXIDATION; HYDROGEN;

D O I：

10.1149/05701.2419ecst

中图分类号：

O646 [电化学、电解、磁化学];

学科分类号：

081704 ;

摘要：

Understanding the chemical processes that occur at the anode triple phase boundary (TPB) between Ni, YSZ and fuel molecules is essential in determining solid oxide fuel cell (SOFC) anode performance. With a growing interest in vibrational spectroscopy for studying such processes, the surface and vibrational properties of the materials nickel (Ni) and yttria stabilized zirconia (YSZ) are investigated using first principles atomistic simulations based on density functional theory and empirical potential models. The initial findings and the methodology followed to date are presented.

引用

页码：2419 / 2427

页数：9

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