Electrocatalytic activity of metal encapsulated, doped, and engineered fullerene-based nanostructured materials towards hydrogen evolution reaction

Abstract

The utilization of nanostructured materials as efficient catalyst for several processes has increased tremendously, and carbon-based nanostructured materials encompassing fullerene and its derivatives have been observed to possess enhanced catalytic activity when engineered with doping or decorated with metals, thus making them one of the most promising nanocage catalyst for hydrogen evolution reaction (HER) during electro-catalysis. Prompted by these, and the reported electrochemical, electronic and stability advantage, an attempt is put forward herein to inspect the metal encapsulated, doped, and decorated dependent HER activity of C 24 engineered nanostructured materials as effective electro-catalyst for HER. Density functional theory (DFT) calculations have been utilized to evaluate the catalytic hydrogen evolution reaction activity of four proposed bare systems: fullerene (C 24 ), calcium encapsulated fullerene (Ca enc C 24 ), nickel-doped calcium encapsulated fullerene (Ni dop Ca enc C 24 ), and silver decorated nickel-doped calcium encapsulated (Ag dec Ni dop Ca enc C 24 ) engineered nanostructured materials at the TPSSh/GenECP/6-311+G(d,p)/LanL2DZ level of theory. The obtained results divulged that, a potential decrease in energy gap (E gap ) occurred in the bare systems, while a sparing increase was observed upon adsorption of hydrogen onto the surfaces, these surfaces where also observed to maintain the least E H–L gap while the Ag dec Ni dop Ca enc C 24 surface exhibited an increased electrocatalytic activity when compared to others. The results also showed that the electronic properties of the systems evinced a correspondent result with their electrochemical properties, the Ag-decorated surface also exhibited a proficient adsorption energy and Gibb’s free energy (ΔG H ) value. The engineered Ag-decorated and Ni-doped systems were found to possess both good surface stability and excellent electro-catalytic property for HER activities.

Nanostructured carbon electrocatalysts for clean energy conversion and storage: A mini review on the structural impact

“…The 3D self-supporting nanostructures prepared by Song et al (2022) can effectively reduce the interfacial resistance (Figure 3). The heterojunctions between metals and carbonbased nanostructured materials also promote electron migration (Louis et al, 2022;Yu et al, 2022). Surface functionalization for material can increase the surface-active sites but reduce the conductivity.…”

Organochlorine detection on transition metals (X=Zn, Ti, Ni, Fe, and Cr) anchored fullerenes (C23X)

“…Sensors are devices used for the detection and absorption of toxic substances in the atmosphere [73] . They are useful in food processing, engineering and military and other various sectors.…”

“…Sensors are devices used for the detection and absorption of toxic substances in the atmosphere. [73] They are useful in food processing, engineering and military and other various sectors. Sensor mechanisms or sensor properties of a material are often used in understanding the performance of a sensor material.…”

Computational design and molecular modeling of the interaction of nicotinic acid hydrazide nickel-based complexes with H2S gas

“…Large values of E 2 indicate a strong interaction between donor orbitals ( i ) and the receptor orbitals ( j ) and express a more donating tendency from an electron donor to an electron receptor and accordingly a higher degree of conjugation of the whole system. 52–54 The stabilization energy, E 2 could be determined using eqn (5);where q i = donor orbitals occupancy; E ( j ) − E ( i ) = diagonal element; F ( i , j ) = off diagonal NBO Fock matrix element. 55…”