کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
181935 | 459413 | 2007 | 6 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Computational study of sulfur–nickel interactions: A new S–Ni phase diagram Computational study of sulfur–nickel interactions: A new S–Ni phase diagram](/preview/png/181935.png)
Prediction of the interactions between H2S-contaminated hydrogen fuel and Ni surfaces under conditions similar to those for solid oxide fuel cell (SOFC) operation using DFT (density function theory) calculations (with thermodynamic corrections) has resulted in a new S–Ni phase diagram, which suggests the existence of an intermediate state between clean Ni surfaces and nickel sulfides – sulfur atoms adsorbed on Ni surfaces. This prediction is consistent with many experimental observations relevant to sulfur poisoning of Ni-based anodes in SOFCs, which cannot be explained using the existing S–Ni bulk phase diagram from classical thermodynamics. The accurate prediction of the adsorption phase is vital to a fundamental understanding of the sulfur poisoning mechanism of Ni-based anodes under SOFC operating conditions.
Journal: Electrochemistry Communications - Volume 9, Issue 9, September 2007, Pages 2212–2217