Dataset Information

Mg₁₂O₁₂ and Be₁₂O₁₂ Nanocages as Sorbents and Sensors for H₂S and SO₂ Gases: A Theoretical Approach.

ABSTRACT: Theoretical calculations based on the Density Functional Theory (DFT) have been performed to investigate the interaction of H₂S as well SO₂ gaseous molecules at the surfaces of Be₁₂O₁₂ and Mg₁₂O₁₂ nano-cages. The results show that a Mg₁₂O₁₂ nano-cage is a better sorbent than a Be₁₂O₁₂ nano-cage for the considered gases. Moreover, the ability of SO₂ gas to be adsorbed is higher than that of H₂S gas. The HOMO-LUMO gap (E_g) of Be₁₂O₁₂ nano-cage is more sensitive to SO₂ than H₂S adsorption, while the E_g value of Mg₁₂O₁₂ nano-cage reveals higher sensitivity to H₂S than SO₂ adsorption. The molecular dynamic calculations show that the H₂S molecule cannot be retained at the surface of a Be₁₂O₁₂ nano-cage within 300-700 K and cannot be retained on a Mg₁₂O₁₂ nano-cage at 700 K, while the SO₂ molecule can be retained at the surfaces of Be₁₂O₁₂ and Mg₁₂O₁₂ nano-cages up to 700 K. Moreover, the thermodynamic calculations indicate that the reactions between H₂S as well SO₂ with Be₁₂O₁₂ and Mg₁₂O₁₂ nano-cages are exothermic. Our results suggest that we can use Be₁₂O₁₂ and Mg₁₂O₁₂ nano-cages as sorbents as well as sensors for H₂S and SO₂ gases.

SUBMITTER: Badran HM

PROVIDER: S-EPMC9143161 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature

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Publications

Mg12O12 and Be12O12 Nanocages as Sorbents and Sensors for H2S and SO2 Gases: A Theoretical Approach.

Badran H M HM Eid Kh M KM Baskoutas Sotirios S Ammar H Y HY

Nanomaterials (Basel, Switzerland) 20220521 10

Theoretical calculations based on the Density Functional Theory (DFT) have been performed to investigate the interaction of H2S as well SO2 gaseous molecules at the surfaces of Be12O12 and Mg12O12 nano-cages. The results show that a Mg12O12 nano-cage is a better sorbent than a Be12O12 nano-cage for the considered gases. Moreover, the ability of SO2 gas to be adsorbed is higher ...[more]

PMID: 35630981

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Project description:Diazomethane (CH2N2) presents a notable hazard as a respiratory irritant, resulting in various adverse effects upon exposure. Consequently, there has been increasing concern in the field of environmental research to develop a sensor material that exhibits heightened sensitivity and conductivity for the detection and adsorption of this gas. Therefore, this study aims to provide a comprehensive analysis of the geometric structure of three systems: CH2N2@MgO (C1), CH2N2@YMgO (CY1), and CH2N2@ZrMgO (CZ1), in addition to pristine MgO nanocages. The investigation involves a theoretical analysis employing the DFT/ωB97XD method at the GenECP/6-311++G(d,p)/SDD level of theory. Notably, the examination of bond lengths within the MgO cage yielded specific values, including Mg15-O4 (1.896 Å), Mg19-O4 (1.952 Å), and Mg23-O4 (1.952 Å), thereby offering valuable insights into the structural properties and interactions with CH2N2 gas. Intriguingly, after the interaction, bond length variations were observed, with CH2N2@MgO exhibiting shorter bonds and CH2N2@YMgO showcasing longer bonds. Meanwhile, CH2N2@ZrMgO displayed shorter bonds, except for a longer bond in Mg19-O4, suggesting increased stability due to shorter bond distances. The study further investigated the electronic properties, revealing changes in the energy gap that influenced electrical conductivity and sensitivity. The energy gap increased for Zr@MgO, CH2N2@MgO, CH2N2@YMgO, and CH2N2@ZrMgO, indicating weak interactions on the MgO surface. Conversely, Y@MgO showed a decrease in energy, suggesting a strong interaction. The pure MgO surface exhibited the ability to donate and accept electrons, resulting in an energy gap of 4.799 eV. Surfaces decorated with yttrium and zirconium exhibited decreased energies of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), as well as decreased energy gap, indicating increased conductivity and sensitivity. Notably, Zr@MgO had the highest energy gap before CH2N2 adsorption, but C1 exhibited a significantly higher energy gap after adsorption, implying increased conductivity and sensitivity. The study also examined the density of states, demonstrating significant variations in the electronic properties of MgO and its decorated surfaces due to CH2N2 adsorption. Moreover, various analysis techniques were employed, including natural bond orbital (NBO), quantum theory of atoms in molecules (QTAIM), and noncovalent interaction (NCI) analysis, which provided insights into bonding, charge density, and intermolecular interactions. The findings contribute to a deeper understanding of the sensing mechanisms of CH2N2 gas on nanocage surfaces, shedding light on adsorption energy, conductivity, and recovery time. These results hold significance for gas-sensing applications and provide a basis for further exploration and development in this field.

Dataset Information

Mg₁₂O₁₂ and Be₁₂O₁₂ Nanocages as Sorbents and Sensors for H₂S and SO₂ Gases: A Theoretical Approach.

Publications

Mg<sub>12</sub>O<sub>12</sub> and Be<sub>12</sub>O<sub>12</sub> Nanocages as Sorbents and Sensors for H<sub>2</sub>S and SO<sub>2</sub> Gases: A Theoretical Approach.

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