Second-row transition metals decorated cyclo[18]carbon: Single-atom catalysts for excellent hydrogen evolution reaction
Zarna D. Ponkiya, Darshil Chodvadiya, Prafulla K. Jha
Abstract
To fulfill the huge demand of clean and sustainable energy , scientists are keenly investigating cost-efficient, readily accessible and effective catalysts to replace Pt-based catalysts in hydrogen evolution reaction (HER). Currently, the scientific community has a growing interest in the quest for suitable support for single-atom catalysts (SACs). Here, we have explored the application of cyclo[18]carbon (C 18 nanocluster) as a support for the second-row transition metals (TMs) based SACs for HER activity. We have analyzed the geometry, electronic properties, stability and catalytic performance of TMs@C 18 SACs for HER activity. The high binding energy values confirmed the stability of SACs. Moreover, structure alterations, changed dipole moments , shifting of electron density towards the adsorption sites and Mulliken charge transfer proved the strong binding of TMs with C 18 nanocluster . The decoration of TMs over C 18 nanocluster enhances the conductivity of C 18 nanocluster . The catalytic performance is best in the Tc@C 18 , Ru@C 18 and Rh@C 18 SACs with Gibbs free energy (ΔG H ) values of 0.18 eV, −0.18 eV and −0.07 eV, approaching the ideal value. Our findings suggest that Tc@C 18 , Ru@C 18 and Rh@C 18 are highly stable and efficient SACs for HER.