研究目的
Investigating the electronic and structural properties of pure and doped cadmium oxide nanosheets and their adsorption behavior towards ethyl benzene and xylene isomers.
研究成果
The study concludes that doping Ni and Co atoms in cadmium oxide nanosheets significantly increases the adsorption energy of ethyl benzene and xylene isomers, making these doped nanosheets effective adsorbents and sensors for these molecules. The CoOCdONS nanosheet is particularly suitable due to its high energy gap changes after adsorption.
研究不足
The study is theoretical and lacks experimental validation. The band gap value obtained from DFT calculations is underestimated compared to experimental data.
1：Experimental Design and Method Selection:
Density functional theory (DFT) calculations were performed using the DMol3 package. The generalized gradient approximation (GGA) with Perdew–Burke–Ernzerhof (PBE) correction was used for electron exchange-correlation. Van der Waals interactions were considered using Grimme's method.
2：Sample Selection and Data Sources:
A 5 × 5 supercell of cadmium oxide nanosheet (CdONS) including 60 atoms under periodic boundary conditions was considered. The Brillion Zone (BZ) was selected as a 2 × 2 × 1 Monkhorst–pack k-point grid.
3：List of Experimental Equipment and Materials:
Computational study using DFT calculations.
4：Experimental Procedures and Operational Workflow:
Geometry optimization was performed on all systems with convergence criteria for energy, forces, and displacements. Adsorption energy, charge transfer, energy gap, and spatial distribution of HOMO and LUMO orbitals were calculated.
5：Data Analysis Methods:
The adsorption energy was calculated using the equation Ead = EComplex ? (EMolecule + ESheet). Charge transfer was analyzed using Hirshfeld charge analysis.
独家科研数据包，助您复现前沿成果，加速创新突破
获取完整内容
