Abstract
In this work, the catalytic activity towards hydrogen evolution reaction (HER) was studied for hydrogen adsorption on Pt doped Fe2C (001) surface configuration (Pt/Fe2C) and compared with pure Pt (001). The adsorption of H on the pristine Fe2C, Pt doped Fe2C, and pure Pt in (001) slab was computed. The best and promising HER activity (ΔGH∗ = −0.02 eV) is obtained at the hollow site adsorption of Pt/Fe2C (Fe13Pt3C8) compared to the experimental value of pure Pt (ΔGH∗ = −0.09 eV) suggesting the possibility of the H2 formation on the surface of Fe13Pt3C8. The structural stabilities of Fe2C and Pt/Fe2C were investigated by the formation energy analysis. Also, it is observed that to enhance the HER mechanism, the modification of the d-electron structure of Pt atoms is essential which can be achieved by the increased Pt doping. The Bader charge analysis demonstrated the charge transfer between the substrate and the adsorbed H atoms. The density of states (DOS) of pure Fe2C and optimal Pt/Fe2C were calculated which revealed the magnetic and metallic nature of these materials. In addition, the adsorption and resulted activation of H2 were facilitated by the elongation of H–H bond length in Fe13Pt3C8. This work supports the HER over single atom catalysts (SACs) with lower Pt loading but with high catalytic activity and the maximum atom utilization of SACs.
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