“…Moreover, the calculated electrical dipole moments (D) were found to be 1.673, 0.823, and 0.345 Debye for NH 3 , PH 3 , and AsH 3 , respectively, which aligns with the findings of Zhang et al [18]. Consequently, the chemical reactivity of a molecule increases with its dipole moment [14]. Therefore, one can anticipate the following trend in chemical reactivity: NH 3 > PH 3 > AsH 3 .…”
Section: Resultssupporting
confidence: 86%
“…The enumerated advantages have significantly propelled the utilization of phthalocyanines (Pcs) across diverse domains, including solar cells, semiconductors, catalysis, sensors, and tumor treatment [12,[14][15][16]. Notably, research indicates that the incorporation of transition elements into phthalocyanine structures enhances their suitability for a wide range of applications.…”
This study employs density functional theory (DFT) calculations at the B3LYP/6-311+g(d,p) level to investigate the interaction of XH3 gases (X = N, P, As) with the Mn-phthalocyanine molecule (MnPc). Grimme’s D3 dispersion correction is applied to consider long-range interactions. The adsorption behavior is explored under the influence of an external static electric field (EF) ranging from −0.514 to 0.514 V/Å. Chemical adsorption of XH3 molecules onto the MnPc molecule is confirmed. The adsorption results in a significant decrease in the energy gap (Eg) of MnPc, indicating the potential alteration of its optical properties. Quantum theory of atoms in molecules (QTAIM) analysis reveals partially covalent bonds between XH3 and MnPc, and the charge density differenc (Δρ) calculations suggest a charge donation-back donation mechanism. The UV-vis spectrum of MnPc experiences a blue shift upon XH3 adsorption, highlighting MnPc’s potential as a naked-eye sensor for XH3 molecules. Thermodynamic calculations indicate exothermic interactions, with NH3/MnPc being the most stable complex. The stability of NH3/MnPc decreases with increasing temperature. The direction and magnitude of the applied electric field (EF) play a crucial role in determining the adsorption energy (Eads) for XH3/MnPc complexes. The Eg values decrease with an increasing negative EF, which suggests that the electrical conductivity (σ) and the electrical sensitivity (ΔEg) of the XH3/MnPc complexes are influenced by the magnitude and direction of the applied EF. Overall, this study provides valuable insights into the suggested promising prospects for the utilization of MnPc in sensing applications of XH3 gases.
“…Moreover, the calculated electrical dipole moments (D) were found to be 1.673, 0.823, and 0.345 Debye for NH 3 , PH 3 , and AsH 3 , respectively, which aligns with the findings of Zhang et al [18]. Consequently, the chemical reactivity of a molecule increases with its dipole moment [14]. Therefore, one can anticipate the following trend in chemical reactivity: NH 3 > PH 3 > AsH 3 .…”
Section: Resultssupporting
confidence: 86%
“…The enumerated advantages have significantly propelled the utilization of phthalocyanines (Pcs) across diverse domains, including solar cells, semiconductors, catalysis, sensors, and tumor treatment [12,[14][15][16]. Notably, research indicates that the incorporation of transition elements into phthalocyanine structures enhances their suitability for a wide range of applications.…”
This study employs density functional theory (DFT) calculations at the B3LYP/6-311+g(d,p) level to investigate the interaction of XH3 gases (X = N, P, As) with the Mn-phthalocyanine molecule (MnPc). Grimme’s D3 dispersion correction is applied to consider long-range interactions. The adsorption behavior is explored under the influence of an external static electric field (EF) ranging from −0.514 to 0.514 V/Å. Chemical adsorption of XH3 molecules onto the MnPc molecule is confirmed. The adsorption results in a significant decrease in the energy gap (Eg) of MnPc, indicating the potential alteration of its optical properties. Quantum theory of atoms in molecules (QTAIM) analysis reveals partially covalent bonds between XH3 and MnPc, and the charge density differenc (Δρ) calculations suggest a charge donation-back donation mechanism. The UV-vis spectrum of MnPc experiences a blue shift upon XH3 adsorption, highlighting MnPc’s potential as a naked-eye sensor for XH3 molecules. Thermodynamic calculations indicate exothermic interactions, with NH3/MnPc being the most stable complex. The stability of NH3/MnPc decreases with increasing temperature. The direction and magnitude of the applied electric field (EF) play a crucial role in determining the adsorption energy (Eads) for XH3/MnPc complexes. The Eg values decrease with an increasing negative EF, which suggests that the electrical conductivity (σ) and the electrical sensitivity (ΔEg) of the XH3/MnPc complexes are influenced by the magnitude and direction of the applied EF. Overall, this study provides valuable insights into the suggested promising prospects for the utilization of MnPc in sensing applications of XH3 gases.
“…For the SO2 molecule, the S-O bond was 1.610 Å and the O-S-O angle equaled 112.8°. The S and O atoms carried charges of 1.32 and −0.66 |e|, respectively, which agreed with previous studies [63][64][65]. The dipole moment values for SO2 and H2S were 2.79 and 1.76 Debye.…”
Section: Interaction Of Gases With the Cu2zn10o12 Structuresupporting
DFT calculations at the B3LYP/LanL2DZ level of theory were utilized to investigate the adsorption of H2S and SO2 gases on the electronic properties of CuO-ZnO heterojunction structures. The results were demonstrated from the standpoint of adsorption energies (Eads), the density of states (DOS), and NBO atomic charges. The obtained values of the adsorption energies indicated the chemisorption of the investigated gases on CuO-ZnO heterojunction. The adsorption of H2S and SO2 gases reduced the HOMO-LUMO gap in the Cu2Zn10O12 cluster by 4.98% and 43.02%, respectively. This reveals that the Cu2Zn10O12 cluster is more sensitive to the H2S gas than the SO2 gas. The Eads values for SO2 and H2S were −2.64 and −1.58 eV, respectively. Therefore, the Cu2Zn10O12 cluster exhibits a higher and faster response-recovery time to H2S than SO2. Accordingly, our results revealed that CuO-ZnO heterojunction structures are promising candidates for H2S- and SO2-sensing applications.
“…These means there is a charge transfer from the TM to the nitrogen atoms and to the rest of the complex. As a result, the stability of the TM@P complexes maybe referred to the intramolecular charge transfer [26]. Fig.…”
The structural, electronic and optical properties of transition metal doped porphyrin (TM@P; TM = Mn, Co, Fe, Cu, Ni, Zn) as well as the effect of CO adsorption on TM@P properties have been investigated using the density functional theory (DFT). The presented results include adsorption energies, bond lengths, electronic configurations, magnetic moments, density of states, frontier molecular orbitals, and UV-Vis. spectra. Our calculation results show that, the CO molecule favors to be adsorbed on TM-doped Porphyrin with its carbon head. The most energetically stable adsorption of CO is reported for Fe doped Porphyrin. The interaction between CO molecules with TM@P is attributed to donation-back donation as well as charge transfer mechanisms. Mn, Co and Fe-doped porphyrins have visible active nature which may be affected by CO adsorption, whereas, Ni, Cu and Zn-doped porphyrins have UV active nature which not affected by CO adsorption. These results may be meaningful for CO removal and detection.
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