Free-standing and substrate-supported 2D noble metals

Description

In this research, the primary hypothesis centers on investigating the potential of 2D noble metals (Ag, Au, Ir, Os, Pd, Pt, Rh, Ru) as efficient catalysts for the hydrogen evolution reaction (HER). This study encompasses four distinct scenarios: 1. Free-Standing 2D Noble Metals: The intrinsic properties of standalone 2D noble metal layers are examined. 2. 2D Noble Metals on 4H-SiC: The influence of 4H-SiC as a substrate on the properties of these 2D noble metal layers is explored. 3. 2D Noble Metals on Buffer Layer/4H-SiC: A buffer layer is introduced between the 2D noble metals and 4H-SiC to investigate its impact on catalytic properties. 4. 2D Noble Metals on Epitaxial Graphene/4H-SiC: The use of epitaxial graphene as an additional layer between 2D noble metals and 4H-SiC is considered to study its effects. To gain insights into the structure, electronic properties, and catalytic capabilities of these configurations, extensive Density Functional Theory (DFT) calculations were conducted employing the SIESTA package. The calculations utilized the vdW-BH functional in conjunction with a double-ζ polarized (DZP) basis set, ensuring accuracy in the results. The research dataset presented encompasses a range of critical information: 1. XSF Structure Files: These files provide the atomic coordinates and structural details of the optimized configurations of 2D noble metals both before and after hydrogen adsorption, facilitating a deep understanding of their geometric transformations during catalysis. 2. Vesta-Generated TIFF Files (Side and Top Views): These images depict the optimized structures of 2D noble metals before and after hydrogen adsorption, offering visual insights into the morphological changes these materials undergo during the catalytic process. 3. Txt and MATLAB-Generated TIFF Files: These files contain essential data, including the xy-plane-averaged 1D charge density difference (CDD) for all considered structures. This data is invaluable for understanding the interfacial charge transfer. Additionally, the results of charge population analyses using Hirshfeld and Voronoi schemes are included, aiding in the characterization of charge distribution. 4. GaussView 6-Generated Cube and Vesta-Generated TIFF Files: These files contain the 3D charge density difference (CDD) information for all considered structures. This data enables researchers to delve into the spatial distribution of charge density changes. The research dataset serves as a comprehensive resource for those interested in exploring the electronic and catalytic properties of 2D noble metals in various configurations. It not only offers detailed structural and electronic information but also provides the foundation for further investigations and the development of efficient catalysts. Researchers can use this dataset to replicate the findings, build upon the work, and contribute to advancements in catalysis science.

Steps to reproduce

1. Selection of Noble Metals and Substrates: • Choose the noble metals of interest: Ag, Au, Ir, Os, Pd, Pt, Rh, Ru. • Select the substrates for four different cases: free-standing 2D noble metals, 2D noble metals on 4H-SiC, 2D noble metals on buffer layer/4H-SiC, and 2D noble metals on epitaxial graphene/4H-SiC. 2. Computational Framework: • Perform all calculations using the SIESTA package for Density Functional Theory (DFT) simulations. • Employ the vdW-BH functional combined with a double-ζ polarized (DZP) basis set to ensure accuracy in the results. • Employ ATOM code to generate norm-conserving Troullier–Martins pseudopotentials for C, Si, Au and H atoms 3. Geometry Optimization: • Begin by setting up the initial atomic configurations for each scenario. • Utilize the DFT method to perform geometry optimizations for all considered structures. • Save the resulting XSF structure files using xv2xsf Siesta utility, which contain the optimized atomic coordinates. 4. Electronic Property Calculations: • Calculate interfacial charge transfer and charge distribution for each configuration to understand the electronic properties. • Store the results of charge population analyses using Hirshfeld and Voronoi schemes. 5. Catalytic Properties Evaluation: • Investigate the catalytic properties by studying hydrogen adsorption on the optimized structures. • Generate TIFF files displaying the optimized structures before and after hydrogen adsorption from side and top views. 6. Charge Density Analysis: • Calculate the xy-plane-averaged 1D charge density difference (CDD) for all considered structures using Multiwfn software. • Save this data in TXT and MATLAB-generated TIFF files for further analysis. 7. 3D Charge Density Analysis: • For a more in-depth analysis, calculate the 3D charge density difference (CDD) for all structures. • Store this data in GaussView 6-generated cube files and Vesta-generated TIFF files. 8. Data Preservation: • Ensure all generated data files, including XSF, TIFF, TXT, MATLAB, cube, and TIFF files, are appropriately organized and labeled for easy access and interpretation.

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