研究目的
To develop metal cluster-based catalyst that can be useful to adsorb gases such as CO2 and NO2, and to investigate the sensing ability of CO2 and NO2 gases by bare and SWCNT supported Rh3Ag, Rh3Ir, Rh3Pd, Rh3Pt, and Rh3Au clusters.
研究成果
Density functional study reveals that Rh3M clusters and SWCNT@Rh3M exhibit significant sensing capability towards CO2 and NO2 gases, with higher adsorption energies and electronic charge redistribution. SWCNT-supported clusters show higher catalytic activity for the activation of CO2 and NO2 compared to bare clusters. The study suggests potential applications of these materials in environmental monitoring and pollution control.
研究不足
The study is limited to theoretical quantum chemical calculations and does not include experimental validation. The sensing capability and catalytic activity are predicted based on computational models, which may differ from real-world applications.
1：Experimental Design and Method Selection
Density functional study is performed to evaluate structural, electronic, and magnetic as well as adsorption and sensing properties of stable bi-metallic Rh3Au, Rh3Ag, Rh3Ir, Rh3Pd, and Rh3Pt. The study includes the use of DMol3 program package with double numerical plus polarization (DNP) basis set for optimization of all the isomers of alloy clusters under generalized gradient approximation (GGA) with BLYP exchange correlation functional.
2：Sample Selection and Data Sources
Tetrahedral Rh4 is used to generate Rh3Ag, Rh3Ir, Rh3Pd, Rh3Pt, and Rh3Au alloy clusters. Armchair (5, 5) SWCNT containing 80 carbon and 20 hydrogen atoms is selected as a support for Rh4 and Rh3M to investigate the adsorption of small gas molecules (CO2 and NO2).
3：List of Experimental Equipment and Materials
DMol3 program package, double numerical plus polarization (DNP) basis set, BLYP exchange correlation functional, scalar relativistic effects (VPSR) for heavy atoms like rhodium.
4：Experimental Procedures and Operational Workflow
Geometry optimization is performed using DFT calculations under GGA with BLYP exchange correlation functional. Vibrational frequency calculation at the same level of theory is performed to ensure energy minima. Zero-point vibrational energy correction is included in all the calculated energies.
5：Data Analysis Methods
Binding energy per atom, adsorption energy, stability function, HOMO–LUMO gap, dipole moment, magnetic moment, and Mulliken charges are calculated to analyze the sensing properties and electronic distribution.
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