Hwang, Bohyun Kwon, Hyunguk Ko, Jeonghyun Kim, Byung-Kook Han, Jeong Woo 2024-01-19T23:32:44Z 2024-01-19T23:32:44Z 2022-01-10 2018-01-31 0169-4332 https://pubs.kist.re.kr/handle/201004/121785 Sulfur compounds in fuels deactivate the surface of anode materials in solid oxide fuel cells (SOFCs), which adversely affect the long-term durability. To solve this issue, it is important to design new SOFC anode materials with high sulfur tolerance. Unfortunately, it is difficult to completely replace the traditional Ni anode owing to its outstanding reactivity with low cost. As an alternative, alloying Ni with transition metals is a practical strategy to enhance the sulfur resistance while taking advantage of Ni metal. Therefore, in this study, we examined the effects of transition metal (Cu, Rh, Pd, Ag, Pt, and Au) doping into a Ni catalyst on not only the adsorption of H2S, HS, S, and H but also H2S decomposition using density functional theory (DFT) calculations. The dopant metals were selected rationally by considering the stability of the Ni-based binary alloys. The interactions between sulfur atoms produced by H2S dissociation and the surface are weakened by the dopant metals at the topmost layer. In addition, the findings show that H2S dissociation can be suppressed by doping transition metals. It turns out that these effects are maximized in the Au-doped Ni catalyst. Our DFT results will provide useful insights into the design of sulfur-tolerant SOFC anode materials. (C) 2017 Elsevier B.V. All rights reserved. English ELSEVIER SCIENCE BV TOTAL-ENERGY CALCULATIONS HYDROGEN-SULFIDE H2S ADSORPTION FUEL-CELL ANODES DISSOCIATION TRANSITION METAL GAS 1ST-PRINCIPLES Density functional theory study for the enhanced sulfur tolerance of Ni catalysts by surface alloying Article 10.1016/j.apsusc.2017.06.164 1 APPLIED SURFACE SCIENCE, v.429, pp.87 - 94 APPLIED SURFACE SCIENCE 429 87 94 scie scopus 000415228700014 2-s2.0-85021344617 Chemistry, Physical Materials Science, Coatings & Films Physics, Applied Physics, Condensed Matter Chemistry Materials Science Physics Article TOTAL-ENERGY CALCULATIONS HYDROGEN-SULFIDE H2S ADSORPTION FUEL-CELL ANODES DISSOCIATION TRANSITION METAL GAS 1ST-PRINCIPLES Solid oxide fuel cell Anode Sulfur poisoning Alloy Density functional theory