A theoretical study of sulfur poisoning tolerance at the interface of Mo doped Ni/Yttria-Stabilized Zirconia.

Sulfur poisoning is a crucial problem for solid oxide fuel cell (SOFC) anode leading to increasing research works on the development of the anode materials with high sulfur tolerance. By the first principle calculations of hydrogen sulfide dissociation and sulfur atoms diffusion at the interface between the Ni or Mo-doped-nickel and Yttria-Stabilized Zirconia (YSZ), we find that Mo-doped-Ni/YSZ anode not only increases the hydrogen sulfide dissociation barriers, but also increases the barriers of the sulfur diffusion to the oxygen vacancy at the interface of Ni and YSZ, especially for YSZ in oxygen enriched conditions. Here we offer a new theoretical study of Mo-doped-Ni/YSZ sulfur poisoning tolerance at the interface. [Display omitted] • Mo–Ni/YSZ can effectively increase the hydrogen sulfide dissociation energy barrier. • Mo–Ni/YSZ can suppress sulfur diffusion to the interfacial oxygen vacancy. • Mo–Ni/YSZ+O can weaken the sulfur binding and sulfur diffusion. • Mo–Ni/YSZ can be developed as a potential sulfur poisoning tolerant anode material. [ABSTRACT FROM AUTHOR]