Insight into the Relationship Between Structural and Electronic Properties of Bimetallic RhnPt55−n (n = 0–55) Clusters with Cuboctahedral Structure: DFT Approaches

Xue, Man; Cheng, Ping; Wang, Ning; Li, Yunhan; Huang, Shiping

doi:10.1007/s10876-016-0967-1

Cited by 6 publications

(2 citation statements)

References 58 publications

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“…All the geometry optimization and energy analyses were performed with the spin-unrestricted DFT approach using the Dmol software package . The generalized gradient approximation (GGA) with the Perdew–Burke–Ernzerhof (PBE) functional was employed to describe the exchange and correlation term. , In this work, the double numerical atomic orbital augmented by a polarization p-function (DNP) was chosen as the basis set . The numerical basis sets can minimize the basis set superposition error.…”

Section: Experimental Sectionmentioning

confidence: 99%

SnO₂ Nanostructure with Well-Engineered Crystal Facets by Zn Doping for Chemical Sensing Applications

Liu

2020

Crystal Growth & Design

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Crystal facet engineering has attracted considerable interests in the surface gas–solid chemical reaction such as the application in gas sensing due to the unique properties derived by different atom arrangements, bond energies, and charge densities. Herein, various hierarchical SnO2 nanostructures with different exposed facets including (110) facets exposed irregular decahedrons and (101) facets exposed nanorods and nanocones were successfully synthesized by different Zn doping via a hydrothermal process. We found that the difference in the exposed facets was induced by low Zn-doping energy of (101) facets compared with that of the (110) facets. Experimental and density functional theory calculation results confirmed that the Zn doping in the (101) surface of SnO2 nanostructure could facilitate the generation of ionosorbed oxygen species and optimize the electronic structure. When applied to detecting triethylamine (TEA), the SnO2 nanostructure with exposed well-engineered (101) facets exhibited an excellent sensitivity toward TEA with the detection limit of 50 ppb at low working temperature (70 °C). This work not only posed a new pathway to enhance facet-related properties of metal oxides semiconductors but also developed the various applications in detecting and catalyzing harmful gases in the environment.

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Section: Experimental Sectionmentioning

confidence: 99%

SnO₂ Nanostructure with Well-Engineered Crystal Facets by Zn Doping for Chemical Sensing Applications

Liu

2020

Crystal Growth & Design

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“…All calculations were performed according to the density functional theory (DFT) approach using the Dmol 3 software package . The generalized gradient approximation (GGA) with the Perdew–Burke–Ernzerhof (PBE) functional was employed to describe the exchange and correlation term. , In this work, the double numerical atomic orbital augmented by a polarization p-function (DNP) was chosen as the basis set . The numerical basis sets can minimize the basis set superposition error.…”

Section: Computational Detailsmentioning

confidence: 99%

A DFT Study on the Catalytic CO Oxidative Coupling to Dimethyl Oxalate on Al-Doped Core–Shell Pd Clusters

et al. 2018

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A series of core–shell catalysts aiming at CO oxidative coupling to dimethyl oxalate (DMO) were constructed, and effects of the second metal doping and surface structures on the reaction activity and favorable reaction path were investigated by using the density functional theory (DFT) method. Pd13, Al@Pd12, and Ag@Pd12 were first studied to find the proper doping metal. Our results showed that the activity of CO oxidative coupling to DMO follows the order of Al@Pd12 > Pd13 > Ag@Pd12, and the same result was also obtained via the electronic analysis. In addition, Al6@Pd32 and Al13@Pd42 catalysts with higher doping ratio and lower cost than that of Al@Pd12 were selected to examine the influence of surface structure on the reaction activity. It showed that CO + CH3O → COOCH3 + CO → OCCOOCH3 + CH3O → DMO is the favorable pathway on the (100) surface of Al6@Pd32 catalyst, while CO + CH3O → CO + CH3O (COOCH3) → COOCH3 + COOCH3 → DMO is the optimal pathway on the (111) surface of Al@Pd12 and Al13@Pd42, which indicated that the surface structure of catalysts affected the preferable pathway of DMO formation. Moreover, activities of CO oxidative coupling to DMO on AlPd core–shell catalysts followed the order of Al@Pd12 > Al13@Pd42 > Al6@Pd32. In addition, Al13@Pd42 also exhibited a good selectivity between DMO and DMC. Thus, Al13@Pd42 is a proper catalyst with high activity, high selectivity, and low cost because of high Al:Pd ratio.

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Structures, stabilities and electronic properties of Pt-Rh clusters based on DFT and Sutton-Chen potential

Wang

et al. 2020

Chemical Physics

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Insight into the Relationship Between Structural and Electronic Properties of Bimetallic RhnPt55−n (n = 0–55) Clusters with Cuboctahedral Structure: DFT Approaches

Cited by 6 publications

References 58 publications

SnO₂ Nanostructure with Well-Engineered Crystal Facets by Zn Doping for Chemical Sensing Applications

SnO₂ Nanostructure with Well-Engineered Crystal Facets by Zn Doping for Chemical Sensing Applications

A DFT Study on the Catalytic CO Oxidative Coupling to Dimethyl Oxalate on Al-Doped Core–Shell Pd Clusters

Structures, stabilities and electronic properties of Pt-Rh clusters based on DFT and Sutton-Chen potential

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Insight into the Relationship Between Structural and Electronic Properties of Bimetallic RhnPt55−n (n = 0–55) Clusters with Cuboctahedral Structure: DFT Approaches

Cited by 6 publications

References 58 publications

SnO2 Nanostructure with Well-Engineered Crystal Facets by Zn Doping for Chemical Sensing Applications

SnO2 Nanostructure with Well-Engineered Crystal Facets by Zn Doping for Chemical Sensing Applications

A DFT Study on the Catalytic CO Oxidative Coupling to Dimethyl Oxalate on Al-Doped Core–Shell Pd Clusters

Structures, stabilities and electronic properties of Pt-Rh clusters based on DFT and Sutton-Chen potential

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Product

Resources

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SnO₂ Nanostructure with Well-Engineered Crystal Facets by Zn Doping for Chemical Sensing Applications

SnO₂ Nanostructure with Well-Engineered Crystal Facets by Zn Doping for Chemical Sensing Applications