Table 1(b).

Comparative Analysis of Published Articles' Findings on Interaction Energy, Band Gap, and Other Parameters. The table provides a comprehensive comparison of previously reported published articles, focusing on their findings related to interaction energy, band gap, and various other parameters.

S/No.	Title	Findings	Ref.
1	Transition Metal-Decorated B12N12–X (X = Au, Cu, Ni, Os, Pt, and Zn) Nanoclusters as Biosensors for Carboplatin	Chemisorption which correlates with strong exothermic reactions was observed for B12N12_Os@carbo, B12N12_Cu@carbo, and B12N12_Ni@carbo with chemical adsorption energy values of −87.22, −40.16 and −31.38 kcal/mol as well as a boron nitride cage decorated with Zn metal with an adsorption energy value of −27.61 kcal/mol.	[48]
2	Comment on “Kinetics and Mechanistic Model for Hydrogen Spillover on Bridged Metal-Organic Frameworks”	Their results show that adsorption occurs on the aromatic carbon atoms with electronic binding energies De of 25–35 kcal/mol for both functionals and MOFs.	[49]
3	Computational Study of Molecular Hydrogen Adsorption over Small (MO2) n Nanoclusters (M = Ti, Zr, Hf; n = 1 to 4)	Chemisorption leading to formation of metal hydride/hydroxides is exothermic by −10 to −50 kcal/mol for the singlet, and exothermic by up to −60 kcal/mol for the triplet. The predicted energy barriers are less than 20 kcal/mol. Formation of metal dihydroxides from the metal hydride/hydroxides is generally endothermic for the monomer and dimer and is exothermic for the trimer and tetramer.	[50]
4	Anchoring the late first row transition metals with B12P12 nanocage to act as single atom catalysts toward oxygen evolution reaction (OER)	Frontier molecular orbitals (FMOs) analysis indicates that the designed catalysts have semi-conducting capabilities which facilitate the transfer of electrons. The calculated FMOs energy gap (H-L Egap) values range from 2.01 to 2.88 eV.	[51]
5	First row transition metal doped B12P12 and Al12P12 nanocages as excellent single atom catalysts for the hydrogen evolution reaction	Results show that all transition metals are chemisorbed on the support, with interaction energies ranging from −0.65 to −3.85 eV. The chemical adsorption as observed herein is in agreement with our phenomenal of adsorption	[52]