Theoretical investigation of the interaction between the metal phthalocyanine [MPc]a (M = Sc, Ti, and V; a = –1, 0, and +1) complexes and formaldehyde

Abstract

Formaldehyde (FA, CH 2 O) is one of the toxic volatile organic compounds that causes harmful effects on the human body. In this work, the interaction of FA gas with metal phthalocyanine molecules (MPcs) has been studied by employing density functional theory (DFT) calculations. A variety of [MPc] a (M = Sc, Ti, and V; a=-1, 0, and 1) complexes are studied, and the electronic properties, interaction energies, and charge transfer properties of all studied molecules are systematically discussed. Among all studied complexes Sc and Ti phthalocyanines are more reactive toward the adsorption of FA gas. Also, it is revealed that the interaction of [ScPc] +1 and [TiPc] 0 complexes with the CH 2 O molecule is more strong, in which HOMO-LUMO energy gap 46% and 36% decreased after the FA adsorption. The results indicate that MPcs-based materials may be a promising candidate for detection of FA gas.

Study and Evaluation of Charge Current Rate for Fe/ZnPc Sensitizers Molecule Interface System

“…On the other hand, the flow charge rate nearly increases with increases in the coupling coefficient and vice versa. Tables (5) and ( 6) for Fe/ Zn-tri-PcNc-8 system with methanol and propanol solvents, respectively, show that the flow charge rate increases with decreasing transition energy, which indicates the polarity media effect. Also, the flow charge rate for both systems increases with increasing absorption energy and coupling coefficient, which indicates the range of suitable solvent media for the system.…”

“…( 7) with taken typical value of coupling coefficient from the literature [32] and evaluated the Eq. ( 7) mathematically using MATLAP program, results shown in table (5) for Fe/ Zn-tri-PcNc-8 molecule system with methanol and table (6) for Fe/ Zn-tri-PcNc-8 molecule system with n-propanol.…”

“…These results are indicated the charge transfer increases with decreases in the potential barrier and vice versa. However, the results of the current rate for the system in Table (5) and Table (6) show that the flow rate is large for a system with propanol solvent that has a low potential barrier; this indicates the other parameters for transition such that transition energy and driving force energy. The calculation flow charges constant vs. transition energy, potential, and coupling coefficient relationships.…”

“…The metal phthalocyanine MPc molecules have important and wide advantages for organic electronic devices as electrocatalysts over metal oxides and metals because of their good thermal and chemical stability, physical properties, flexibility and less complicated synthesis [4]. The metal phthalocyanines (MPcs) is one of the good materials available for chemical sensors because they offer low cost, higher sensitivity, ease of synthesis, small size, and low processing temperature [5]. MPc materials show strong absorption in near-infrared and ultraviolet-visible regions [6].…”