Fabrication of oxide nanocages with first row transition metals to act as single-atom catalyst for hydrogen evolution reaction
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Date
2024
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UMT, Lhr
Abstract
The scientific community is very interested in the hydrogen evolution reaction as it provides clean and sustainable energy sources. Single-atom catalysts are supposed to be the most efficient in electrocatalysis for the future due to their exceptional percentage atom usage, high thermal stability, and efficient electrical conductivity. The potential of Fe12O12 is evaluated for HER through DFT study. All calculations are performed at the same level of ꞷB97XD, and the functional of DFT used is def2SVP. The HER activity is found to be low, so another approach is adopted where late first row transition metals are doped on the nanocage of iron oxide (TM@Fe12O12) as single atom catalyst for the HER. These TM have been selected due to their high abundance, relatively low cost as compared to the noble metals and can enhance the catalytic activity. The TM@Fe12O12 is doped with the Hydrogen. Thermal properties like enthalpy, Gibbs free energy, entropy and interaction energy is studied. Electronic properties like density of states (DOS), noncovalent interaction (NCI), natural bond order analysis (NBO) and Frontier molecular orbitals (HUMOs LUMOs) are also examined. Among all complexes, H-Co@Fe12O12 has Gibbs free energy value of 0.27 eV which shows lower overpotential and potentially best catalytic performance for HER. The catalyst having value near zero shows the best performance. The use of TM@Fe12O12 SAC systems as efficient HER catalysts is highlighted in this study.