(419a) Design of Ni-Based Alloys to Improve Electrocatalytic Performance and Sulfur Poisoning Resistance in Solid Oxide Electrochemical Cells
In this study, based on density functional theory calculations, we investigated a series of reactions on a wide range of transition metals to evaluate their ability to increase the performance of conventional Ni catalysts. We could successfully suggest good candidates of Ni-based bimetallic alloy catalysts with excellent activities  and sulfur poisoning resistance [2, 3]. Our result will provide insight into improving the electrode catalysts used in the high-temperature fuel cells and electrolysers.
 A. Choâ , J. Koâ , B-K. Kim, and J. W. Han*, Electrocatalysts with Increased Activity for Coelectrolysis of Steam and Carbon Dioxide in Solid Oxide Electrolyzer Cells, ACS Catal. 9 (2019) 967-976.
 B. Hwangâ , H. Kwonâ , J. Ko, B-K. Kim, and J. W. Han*, Density functional theory study for the enhanced sulfur tolerance of Ni catalysts by surface alloying, Appl. Surf. Sci. 429 (2018) 87-94.
 A. Choâ , B. Hwangâ , H. Kwon, B-K. Kim, and J. W. Han*, A DFT Study of H2S Dissociation Reaction on Ni/YSZ and Ni(211), to be submitted.