Proceedings of nanoGe Spring Meeting 2022 (NSM22)
DOI: https://doi.org/10.29363/nanoge.nsm.2022.148
Publication date: 7th February 2022
Hydrogen production through water splitting has attracted great interest in recent years due to its potential of generating energy without causing pollution. One of the best candidates for water splitting is nickel oxyhydroxide with iron content (Ni 1− x FexOOH) that has excellent efficiency at alkaline conditions and is now studied widely. But pure NiOOH has poor efficiency unless doped with Fe and Co. We explore the influence of co-doping on the efficiency of NiOOH in the process of water oxidation by using Density Functional Theory +U (DFT+U). We also test the effect of strain on catalytic efficiency by modeling water oxidation on expanded and contracted surfaces of NiFeCoOOH. We find that several doping locations of Co have a similar result as if NiFeOOH had no Co content. Iron is responsible for the high activity at the Fe active site due to the low energy required for charge extraction. Yet, the valence band edge includes Fe, Co and Ni states hybridized which allows better charge extraction during deprotonation. The valence band edge position is higher upon Co-doping, which should allow better hole transport toward the surface. Hence, the presence of Ni and Co atoms surrounding the active site is vital for better efficiency. Moreover, we found that applying strain does not improve the efficiency and therefore a substrate with minimal mismatch should be used for NiFeCoOOH electrocatalysis.
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