2D transition metal dichalcogenide MoS2 monolayer quantum dots (MoS2-QD) and their doped boron (B@MoS2-QD), nitrogen (N@MoS2-QD), phosphorus (P@MoS2-QD), and silicon (Si@MoS2-QD) counterparts are proposed as selective sensors for NH3 gas.
Upon various investigations conducted in search for a
nanosensor
material with the best sensing performance, the need to explore these
materials cannot be overemphasized as materials associated with best
sensing attributes are of vast interest to researchers. Hence, there
is a need to investigate the adsorption performances of various metal-doped
fullerene surfaces: C
59
Au, C
59
Hf, C
59
Hg, C
59
Ir, C
59
Os, C
59
Pt, C
59
Re, and C
59
W on thiourea [SC(NH
2
)
2
] molecule using first-principles density functional theory computation.
Comparative adsorption study has been carried out on various adsorption
models of four functionals, M06-2X, M062X-D3, PBE0-D3, and ωB97XD,
and two double-hybrid (DH) functionals, DSDPBEP86 and PBE0DH, as reference
at Gen/def2svp/LanL2DZ. The visual study of weak interactions such
as quantum theory of atoms in molecule analysis and noncovalent interaction
analysis has been invoked to ascertain these results, and hence we
arrived at a conclusive scientific report. In all cases, the weak
adsorption observed is best described as physisorption phenomena,
and CH
4
N
2
S@C
59
Pt complex exhibits
better sensing attributes than its studied counterparts in the interactions
between thiourea molecule and transition metal-doped fullerene surfaces.
Also, in the comparative adsorption study, DH density functionals
show better performance in estimating the adsorption energies due
to their reduced mean absolute deviation (MAD) and root-mean-square
deviation (RMSD) values of (MAD = 1.0305, RMSD = 1.6277) and (MAD
= 0.9965, RMSD = 1.6101) in DSDPBEP86 and PBE0DH, respectively.
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.
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