Pristine fullerene (C₂₄) metals (Mo, Fe, Au) engineered nanostructured materials as an efficient electro-catalyst for hydrogen evolution reaction (HER): A density functional theory (DFT) study

The use of inexpensive, eco-friendly and earth-abundant transition metal-based carbon-based nanostructured materials for hydrogen evolution reaction (HER), has significantly increased. Hence, we examined the Mo-encapsulated, Fe-doped, and Au-decorated (AuFeMoC) dependent HER activity of C₂₄ engineered nanostructured materials as an efficient electro-catalyst for HER using the density functional theory (DFT) approach at the PBE0/gen/6-311++G(d,p)/LanL2DZ level of theory. Our results revealed that AuFeMoC and FeMoC engineered surfaces show the strongest catalytic activity and are promising candidates for hydrogen production in Hydrogen evolution reaction (HER). Our calculations show that, after encapsulation, the Mo atom binds to the pristine C₂₄ fullerene surface with a binding energy of −0.768 eV while stronger binding energy (−2.591 eV) is observed after doping the Mo-encapsulated fullerene (MoC) surface with Fe atom in the formation of engineered FeMoC. The calculated ΔG_H values for H@AuFeMoC, H@FeMoC, H@MoC, and H@C is −0.0433, 0.1278, −0.0949, and −0.7920 eV, respectively. Based on the calculated ΔG_H values, it is clear that H@AuFeMoC has the best catalytic activity of all engineered fullerene surfaces because it has ΔG_H value closest to zero.