Integrated Computational Materials Engineering for Active Materials and Interfaces in Chemical Fuel Production

Narayana Aluru, University of Texas at Austin

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Narayana Aluru, Tao Sun, Yuhang Jing, Linjian Ma, Bin Ouyang, Namhoon Kim, Baldev Puliyeri, Pikee Priya, Tanmoy Chakraborty, Chi Zhang, Amir Taqieddin, Archith Rayabharam

Some of the solid oxide materials, used in solid oxide fuel and electrolysis cells, are known to conduct protons once they are hydrated. However, the mechanisms by which solid oxide materials get hydrated are not clear. By performing detailed density functional theory (DFT) calculations, we investigate hydration of two typical solid oxides with a single-crystal structure – a proton conducting yttrium-doped strontium zirconate (SZY) and an oxide ion conducting yttria-stabilized zirconia (YSZ). We suggest a four step process to understand the hydration of solid oxides – water adsorption on the surface, proton migration from the surface to bulk, proton migration in the bulk, and oxide ion vacancy migration in the bulk. Our analysis provides mechanistic insights into the hydration of single-crystal SZY and non-hydration of single-crystal YSZ. Our study not only explains the hydration of materials but also provides the importance of structural rearrangement when a proton is incorporated into the bulk of the solid oxide material.