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A DFT and QTAIM insight into ethylene oxide adsorption on the surfaces of pure and metal-decorated inorganic fullerene-like nanoclusters.

ABSTRACT: In this industrial era, the use of low-dimensional nanomaterials as gas sensors for environmental monitoring has received enormous interest. To develop an effective sensing method for ethylene oxide (EO), DFT computations are conducted using method ωB97X-D and B3LYP with 6-31G(d,p) basis set to evaluate the adsorption behavior of ethylene oxide gas on the surfaces of pristine, as well as Scandium and Titanium decorated B₁₂N₁₂, Al₁₂N_12, and Al₁₂P₁₂ nanocages. Several properties like structural, physical, and electronic are studied methodically to better understand the sensing behavior. Scandium-decorated aluminum phosphate and boron nitride nanocages were shown to perform better in terms of adsorption properties. The short recovery time observed in this study is beneficial for the repetitive use of the gas sensor. The Natural Bond Orbital and molecular electrostatic potential analysis demonstrated a substantial quantity of charge transfer from adsorbate to adsorbents. The bandgap alternation after adsorption shows an influence of adsorption on electronic properties. The interactions of adsorbate and adsorbents are further studied using the ultraviolet-visible predicted spectrum, and quantum theory of atoms in molecules all of which yielded promising findings.

SUBMITTER: Dhali P

PROVIDER: S-EPMC10558507 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature

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A DFT and QTAIM insight into ethylene oxide adsorption on the surfaces of pure and metal-decorated inorganic fullerene-like nanoclusters.

Dhali Palash P Oishi Adita Afrin AA Das Antu A Hossain Md Rakib MR Ahmed Farid F Roy Debashis D Hasan Md Mehade MM

Heliyon 20230825 9

In this industrial era, the use of low-dimensional nanomaterials as gas sensors for environmental monitoring has received enormous interest. To develop an effective sensing method for ethylene oxide (EO), DFT computations are conducted using method ωB97X-D and B3LYP with 6-31G(d,p) basis set to evaluate the adsorption behavior of ethylene oxide gas on the surfaces of pristine, as well as Scandium and Titanium decorated B12N12, Al12N12, and Al12</s ...[more]

PMID: 37809619

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Project description:The efficient adsorption and removal of As(III), which is highly toxic, remains difficult. TiO2 shows promise in this field, though the process needs improvement. Herein, how doping regulates As(OH)3 adsorption over TiO2 surfaces is comprehensively investigated by means of the DFT + D3 approach. Doping creates the bidentate mononuclear (Ce doping at the Ti5c site), tridentate (N, S doping at the O2c site), and other new adsorption structures. The extent of structural perturbation correlates with the atomic radius when doping the Ti site (Ce >> Fe, Mn, V >> B), while it correlates with the likelihood of forming more bonds when doping the O site (N > S > F). Doping the O2c, O3c rather than the Ti5c site is more effective in enhancing As(OH)3 adsorption and also causes more structural perturbation and diversity. Similar to the scenario of pristine surfaces, the bidentate binuclear complexes with two Ti-OAs bonds are often the most preferred, except for B doping at the Ti5c site, S doping at the O2c site, and B doping at the O3c site of rutile (110) and Ce, B doping at the Ti5c site, N, S doping at the O2c site, and N, S, B doping at the O3c site of anatase (101). Doping significantly regulates the As(OH)3 adsorption efficacy, and the adsorption energies reach -4.17, -4.13, and -4.67 eV for Mn doping at the Ti5c site and N doping at the O2c and O3c sites of rutile (110) and -1.99, -2.29, and -2.24 eV for Ce doping at the Ti5c site and N doping at the O2c and O3c sites of anatase (101), respectively. As(OH)3 adsorption and removal are crystal-dependent and become apparently more efficient for rutile vs. anatase, whether doped at the Ti5c, O2c, or O3c site. The auto-oxidation of As(III) occurs when the As centers interact directly with the TiO2 surface, and this occurs more frequently for rutile rather than anatase. The multidentate adsorption of As(OH)3 causes electron back-donation and As(V) re-reduction to As(IV). The regulatory effects of doping during As(III) adsorption and the critical roles played by crystal control are further unraveled at the molecular level. Significant insights are provided for As(III) pollution management via the adsorption and rational design of efficient scavengers.

Dataset Information

A DFT and QTAIM insight into ethylene oxide adsorption on the surfaces of pure and metal-decorated inorganic fullerene-like nanoclusters.

Publications

A DFT and QTAIM insight into ethylene oxide adsorption on the surfaces of pure and metal-decorated inorganic fullerene-like nanoclusters.

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