Using the classical Monte Carlo method and density functional theory(DFT) calculations,various stable adsorption configurations for the Ni/yttria-stabilized zirconia anode(Ni/YSZ) were predicted.Compared with previously reported results, more stable triple phase boundary structures were found.Based on these optimized configurations, charge transfer is discussed in detail, as O ion migration occurs where electron transfer from YSZ to Ni is important in describing the electrochemical reaction at the anodes of...
【基金】
supported by the National Natural Science Foundation of China(11247012,11174070);
Innovation Scientists and TechniciansTroop Construction Projects of Henan Province,China(104200510014)~~
【更新日期】
2014-08-19
【分类号】
O614.412
【正文快照】
1 Introduction Solid-oxide fuel cells(SOFCs)1,2have emerged as one of thepromising technologies for efficient electrochemical energyconversion because a wide variety of hydrocarbon fuels can beused.The anode is an important constituent part of the SOFCand
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