Al-Nadary Hatim Omar, Eid Khaled Mahmoud, Badran Heba Mohamed, Ammar Hussein Youssef
Physics Department, College of Science & Arts, Najran University, Najran 11001, Saudi Arabia.
Physics Department, Faculty of Education, Ain Shams University, Cairo 11566, Egypt.
Nanomaterials (Basel). 2023 Dec 19;14(1):7. doi: 10.3390/nano14010007.
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 CHO molecule on BeO and MBeO nano-cages (M = K, Mn, or Cu atom). The energy gap for BeO was 8.210 eV, while the M encapsulation decreased its value to 0.685-1.568 eV, whereas the adsorption of the CHO gas decreased the E values for BeO and CuBeO to 4.983 and 0.876 eV and increased its values for KBeO and MnBeO to 1.286 and 1.516 eV, respectively. The M encapsulation enhanced the chemical adsorption of CHO gas with the surface of BeO. The UV-vis spectrum of the BeO nano-cage was dramatically affected by the M encapsulation as well as the adsorption of the CHO gas. In addition, the adsorption energies and the electrical sensitivity of the BeO as well as the MBeO nano-cages to CHO gas could be manipulated with an external electric field. Our results may be fruitful for utilizing BeO as well as MBeO nano-cages as candidate materials for removing and sensing formaldehyde gas.
采用含Grimme色散D2版本的B3LYP/6 - 31g(d,p)进行密度泛函理论（DFT）和含时密度泛函理论（TD - DFT）研究，以考察CHO分子在BeO和MBeO纳米笼（M = K、Mn或Cu原子）上的吸附情况。BeO的能隙为8.210 eV，而M的封装使其值降至0.685 - 1.568 eV，而CHO气体的吸附使BeO和CuBeO的E值分别降至4.983和0.876 eV，并使KBeO和MnBeO的E值分别增至1.286和1.516 eV。M的封装增强了CHO气体与BeO表面的化学吸附。BeO纳米笼的紫外 - 可见光谱受到M的封装以及CHO气体吸附的显著影响。此外，BeO以及MBeO纳米笼对CHO气体的吸附能和电灵敏度可通过外部电场进行调控。我们的结果对于将BeO以及MBeO纳米笼用作去除和传感甲醛气体的候选材料可能具有重要意义。
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