M-Encapsulated Be 12 O 12 Nano-Cage (M = K, Mn, or Cu) for CH 2 O Sensing Applications: A Theoretical Study

DFT and TD-DFT studies of B3LYP/6-31 g(d,p) with the D2 version of Grimme's dispersion are used to examine the adsorption of a CH O molecule on Be O and MBe O nano-cages (M = K, Mn, or Cu atom). The energy gap for Be O was 8.210 eV, while the M encapsulation decreased its value to 0.685-1.568 e...

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Published inNanomaterials (Basel, Switzerland) Vol. 14; no. 1
Main Authors Al-Nadary, Hatim Omar, Eid, Khaled Mahmoud, Badran, Heba Mohamed, Ammar, Hussein Youssef
Format Journal Article
LanguageEnglish
Published Switzerland 19.12.2023
Subjects
beryllium oxide
adsorption
formaldehyde
alkali and transition metals
sensor
DFT and TD-DFT
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Summary:DFT and TD-DFT studies of B3LYP/6-31 g(d,p) with the D2 version of Grimme's dispersion are used to examine the adsorption of a CH O molecule on Be O and MBe O nano-cages (M = K, Mn, or Cu atom). The energy gap for Be O was 8.210 eV, while the M encapsulation decreased its value to 0.685-1.568 eV, whereas the adsorption of the CH O gas decreased the E values for Be O and CuBe O to 4.983 and 0.876 eV and increased its values for KBe O and MnBe O to 1.286 and 1.516 eV, respectively. The M encapsulation enhanced the chemical adsorption of CH O gas with the surface of Be O . The UV-vis spectrum of the Be O nano-cage was dramatically affected by the M encapsulation as well as the adsorption of the CH O gas. In addition, the adsorption energies and the electrical sensitivity of the Be O as well as the MBe O nano-cages to CH O gas could be manipulated with an external electric field. Our results may be fruitful for utilizing Be O as well as MBe O nano-cages as candidate materials for removing and sensing formaldehyde gas.
ISSN:2079-4991
2079-4991