Density functional theory study of the effects of alloying additions on sulfur adsorption on nickel surfaces

被引：31
作者：
Malyi, Oleksandr I. [1 ]
Chen, Zhong [1 ]
Kulish, Vadym V. [1 ]
Bai, Kewu [2 ]
Wu, Ping [3 ]
机构：
[1] Nanyang Technol Univ, Sch Mat Sci & Engn, Singapore 639798, Singapore
[2] Inst High Performance Comp, Singapore 138632, Singapore
[3] Singapore Univ Technol & Design, Singapore, Singapore
来源：
APPLIED SURFACE SCIENCE | 2013年 / 264卷
关键词：
Adsorption; S poisoning; Solid oxide fuel cells; Ni surfaces; Density functional theory; Alloying additions; NI-YSZ; ANODE MATERIALS; HYDROGEN-SULFIDE; FUEL; H2S; SOFC; TEMPERATURE; THERMODYNAMICS; SEGREGATION; REGENERATION;
D O I：
10.1016/j.apsusc.2012.10.021
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Reactions of hydrogen sulfide (H2S) with Nickel/Ytrria-doped zirconia (Ni/YDZ) anode materials might cause degradation of the performance of solid oxide fuel cells when S containing fuels are used. In this paper, we employ density functional theory to investigate S adsorption on metal (M)-doped and undoped Ni(0 0 1) and Ni(1 1 1) surfaces. Based on the performed calculations, we analyze the effects of 12 alloying additions (Ag, Au, Al, Bi, Cd, Co, Cu, Fe, Sn, Sb, V, and Zn) on the temperature of transition between clean (S atoms do not adsorb on the surfaces) and contaminated (S atoms can adsorb on the surfaces spontaneously) M-doped Ni surfaces for different concentrations of H2S in the fuel. Predicted results are consistent with many experimental studies relevant to S poisoning of both Ni/YDZ and M-doped Ni/YDZ anode materials. This study is important to understand S poisoning phenomena and to develop new S tolerant anode materials. (C) 2012 Elsevier B. V. All rights reserved.
引用
收藏
页码：320 / 328
页数：9
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