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

共 50 条

[21] Vibrational spectra, conformational equilibria, ab initio calculations and vibrational assignments of ethylmethylfluorosilane
Guirgis, Gamil A.
Horn, Anne
Klaeboe, Peter
Nielsen, Claus J.
JOURNAL OF MOLECULAR STRUCTURE, 2006, 825 (1-3) : 101 - 114
[22] Ab initio calculations on systems relevant for the chemistry of the atmosphere
Rosi, Marzio
de Petris, Giulia
Troiani, Anna
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2007, 233 : 188 - 188
[23] Ab Initio Calculations in Chemistry after 28 Years
Carsky, Petr
Urban, Miroslav
CHEMICKE LISTY, 2008, 102 (10): : 865 - 872
[24] Electrochemical properties of oxide anode materials for SOFC
Yashiro, K
Kobayashi, T
Han, LQ
Kaimai, A
Nigara, Y
Kawada, T
Mizusaki, J
Kawamura, K
SOLID OXIDE FUEL CELLS VII (SOFC VII), 2001, 2001 (16): : 678 - 683
[25] Ab initio and DFT calculations of the structure and vibrational spectra of trigonelline
Szafran, M
Koput, J
Dega-Szafran, Z
Pankowski, M
JOURNAL OF MOLECULAR STRUCTURE, 2002, 614 (1-3) : 97 - 108
[26] VIBRATIONAL SPECTROSCOPY AND AB-INITIO CALCULATIONS ON ALKYL XANTHATES
HUANG, FK
GARRELL, RL
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1995, 209 : 285 - PHYS
[27] Vibrational spectrum and ab initio calculations of m-xylene
Zhang, S
Tang, BF
Wang, YM
Zhang, B
CHEMICAL PHYSICS LETTERS, 2004, 397 (4-6) : 495 - 499
[28] Conformational analysis of piperazine by vibrational spectroscopy and ab initio calculations
Marques, MPM
De Carvalho, LAEB
SPECTROSCOPY OF BIOLOGICAL MOLECULES: MODERN TRENDS, 1997, : 549 - 550
[29] Vibrational spectra and structure from ab initio calculations of tetrafluorodiphosphine
Durig, JR
Shen, ZN
VIBRATIONAL SPECTROSCOPY, 1997, 13 (02) : 195 - 203
[30] Vibrational frequencies and structure of cyclopropenone from ab initio calculations
Yang, J
McCann, K
Laane, J
JOURNAL OF MOLECULAR STRUCTURE, 2004, 695 : 339 - 343

← 1 2 3 4 5 →