研究目的
To study the geometric configuration, stability, adsorption strength, and electronic properties of CumConO2(2 ≤ m + n ≤ 7) clusters using density functional theory.
研究成果
O2 molecules adsorb at top sites on CumCon clusters, leading to activation with elongated O–O bonds. CuCo3O2 has the poorest thermodynamic stability, while Cu6CoO2 shows the strongest chemical stability. Charge transfer from Cu–Co to O2's anti-bonding orbital causes bond elongation, indicating chemical adsorption. Mulliken and PDOS analyses confirm the interaction mechanisms.
研究不足
The study is purely theoretical and computational, relying on DFT approximations which may not fully capture all electronic interactions. Experimental validation is not provided, and the method may have limitations in accurately predicting properties for larger clusters or different conditions.
1：Experimental Design and Method Selection:
Density functional theory (DFT) calculations were performed using the DMOL3 package in Materials Studio. The GGA-PW91 functional was used for exchange-correlation interaction, with a double numerical basis set plus d-polarization functions (DND). Various initial configurations with O2 adsorbed at different sites (top, bridge, hollow) were considered to find global minima. Spin multiplicities were varied to ensure lowest energy structures. Convergence thresholds were set for energy, forces, and displacement. DIIS approach and SCF convergence criteria were applied.
2：Sample Selection and Data Sources:
Theoretical clusters of CumConO2 with m + n from 2 to 7 were studied; no physical samples or datasets were used.
3：List of Experimental Equipment and Materials:
Computational software: DMOL3 package in Materials Studio by Accelrys Inc.
4：Experimental Procedures and Operational Workflow:
Structures were optimized with geometric optimization, considering all possible spin multiplicities. Frequencies were calculated to confirm ground states.
5：Data Analysis Methods:
Analysis included second-order energy differences (Δ2E), energy gaps (Eg), adsorption energies, Mulliken charge populations, PDOS analysis, bond lengths, and vibration frequencies.
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