Research paper
Computational DFTComputational AimdStabilizing Single-Atom Catalysts on Metastable Phases of Transition Metal Dichalcogenides
Lina Wang, Zhenhai Wen, Guangfu Luo
Copyright © 2026 Matter42. All rights reserved.
Each sample groups how it was prepared, characterized, and measured. Click a card to expand.
5 properties
2 properties
| Type | Label | Value | Material | Sample | Condition | Source |
|---|---|---|---|---|---|---|
| Count Predicted Stable Single Atom Systems | stable single-atom systems | 82 | — | — | ||
| Count Predicted Stable Single Atom Systems | stable single-atom systems on phase | 56 | — | — | ||
| Count Predicted Stable Single Atom Systems | stable single-atom systems on phase | 20 | — | — | ||
| Count Predicted Stable Single Atom Systems | stable single-atom systems on phase | 6 | — | — | ||
| Dimerization Energy | Pt dimer on 2H MoS₂ | -1.48eV | — | |||
| Dimerization Energy | Pt dimer on 1T MoS₂ | 0.89eV | — | |||
| Dimerization Energy | Pt trimer on 1T MoS₂ | 1.73eV | — | |||
| Dimerization Energy | Pt tetramer on 1T MoS₂ | 2.37eV | — | |||
| Dimerization Energy | Pt bulk relative to Pt single-atom system on 1T MoS₂ | 0.33eV | — | |||
| Dimerization Energy | Pt bulk relative to Pt single-atom system on 1T' MoS₂ | 0.07eV | — | |||
| Dimerization Energy | Pt bulk relative to Pt single-atom system on 2H MoS₂ | -1.21eV | — | |||
| Binding Energy Difference | adsorption strength difference between 1T and 1T' phases | 0.05eV | — | — | ||
| Binding Energy Difference | adsorption strength difference between metastable phases and 2H phase | 0.87eV | — | — |
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Transition Metal Dichalcogenide Solar Cells for Indoor Energy Harvesting
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Each sample groups how it was prepared, characterized, and measured. Click a card to expand.
5 properties
2 properties
| Type | Label | Value | Material | Sample | Condition | Source |
|---|---|---|---|---|---|---|
| Count Predicted Stable Single Atom Systems | stable single-atom systems | 82 | — | — | ||
| Count Predicted Stable Single Atom Systems | stable single-atom systems on phase | 56 | — | — | ||
| Count Predicted Stable Single Atom Systems | stable single-atom systems on phase | 20 | — | — | ||
| Count Predicted Stable Single Atom Systems | stable single-atom systems on phase | 6 | — | — | ||
| Dimerization Energy | Pt dimer on 2H MoS₂ | -1.48eV | — | |||
| Dimerization Energy | Pt dimer on 1T MoS₂ | 0.89eV | — | |||
| Dimerization Energy | Pt trimer on 1T MoS₂ | 1.73eV | — | |||
| Dimerization Energy | Pt tetramer on 1T MoS₂ | 2.37eV | — | |||
| Dimerization Energy | Pt bulk relative to Pt single-atom system on 1T MoS₂ | 0.33eV | — | |||
| Dimerization Energy | Pt bulk relative to Pt single-atom system on 1T' MoS₂ | 0.07eV | — | |||
| Dimerization Energy | Pt bulk relative to Pt single-atom system on 2H MoS₂ | -1.21eV | — | |||
| Binding Energy Difference | adsorption strength difference between 1T and 1T' phases | 0.05eV | — | — | ||
| Binding Energy Difference | adsorption strength difference between metastable phases and 2H phase | 0.87eV | — | — |
Related documents with shared materials, methods, properties, or citations.
Transition Metal Dichalcogenide Solar Cells for Indoor Energy Harvesting
Semi-empirical Pseudopotential Method for Monolayer Transition Metal Dichalcogenides
Non-bosonic moiré excitons
Electron Dynamics Reconstruction and Nontrivial Transport by Acoustic Waves
Magnetism Induced by Azanide and Ammonia Adsorption in Defective Molybdenum Disulfide and Diselenide: A First-Principles Study
Long wavelength interdomain phonons and instability of dislocations in small-angle twisted bilayers
Computational Analysis of Interface-Driven Spin-Orbit Coupling in Molecular Adsorbates on Transition Metal Dichalcogenides
Twist-Tunable Spin-to-Charge Conversion and Valley-Contrasting Effects in Graphene/TMDC Heterostructures
Valley-dependent transport through graphene quantum dots due to proximity-induced, staggered spin-orbit couplings
Anisotropic Interlayer Force Field for Group-VI Transition Metal Dichalcogenides
Recent Advancements in the Development of Two-dimensional Transition Metal Dichalcogenides (TMDs) and their potential application
Direct probing of phonon mode specific electron–phonon scatterings in two-dimensional semiconductor transition metal dichalcogenides: Symmetry and Berry phase
Each sample groups how it was prepared, characterized, and measured. Click a card to expand.
5 properties
2 properties
| Type | Label | Value | Material | Sample | Condition | Source |
|---|---|---|---|---|---|---|
| Count Predicted Stable Single Atom Systems | stable single-atom systems | 82 | — | — | ||
| Count Predicted Stable Single Atom Systems | stable single-atom systems on phase | 56 | — | — | ||
| Count Predicted Stable Single Atom Systems | stable single-atom systems on phase | 20 | — | — | ||
| Count Predicted Stable Single Atom Systems | stable single-atom systems on phase | 6 | — | — | ||
| Dimerization Energy | Pt dimer on 2H MoS₂ | -1.48eV | — | |||
| Dimerization Energy | Pt dimer on 1T MoS₂ | 0.89eV | — | |||
| Dimerization Energy | Pt trimer on 1T MoS₂ | 1.73eV | — | |||
| Dimerization Energy | Pt tetramer on 1T MoS₂ | 2.37eV | — | |||
| Dimerization Energy | Pt bulk relative to Pt single-atom system on 1T MoS₂ | 0.33eV | — | |||
| Dimerization Energy | Pt bulk relative to Pt single-atom system on 1T' MoS₂ | 0.07eV | — | |||
| Dimerization Energy | Pt bulk relative to Pt single-atom system on 2H MoS₂ | -1.21eV | — | |||
| Binding Energy Difference | adsorption strength difference between 1T and 1T' phases | 0.05eV | — | — | ||
| Binding Energy Difference | adsorption strength difference between metastable phases and 2H phase | 0.87eV | — | — |
Related documents with shared materials, methods, properties, or citations.
Transition Metal Dichalcogenide Solar Cells for Indoor Energy Harvesting
Semi-empirical Pseudopotential Method for Monolayer Transition Metal Dichalcogenides
Non-bosonic moiré excitons
Electron Dynamics Reconstruction and Nontrivial Transport by Acoustic Waves
Magnetism Induced by Azanide and Ammonia Adsorption in Defective Molybdenum Disulfide and Diselenide: A First-Principles Study
Long wavelength interdomain phonons and instability of dislocations in small-angle twisted bilayers
Computational Analysis of Interface-Driven Spin-Orbit Coupling in Molecular Adsorbates on Transition Metal Dichalcogenides
Twist-Tunable Spin-to-Charge Conversion and Valley-Contrasting Effects in Graphene/TMDC Heterostructures
Valley-dependent transport through graphene quantum dots due to proximity-induced, staggered spin-orbit couplings
Anisotropic Interlayer Force Field for Group-VI Transition Metal Dichalcogenides
Recent Advancements in the Development of Two-dimensional Transition Metal Dichalcogenides (TMDs) and their potential application
Direct probing of phonon mode specific electron–phonon scatterings in two-dimensional semiconductor transition metal dichalcogenides: Symmetry and Berry phase
Each sample groups how it was prepared, characterized, and measured. Click a card to expand.
5 properties
2 properties
| Type | Label | Value | Material | Sample | Condition | Source |
|---|---|---|---|---|---|---|
| Count Predicted Stable Single Atom Systems | stable single-atom systems | 82 | — | — | ||
| Count Predicted Stable Single Atom Systems | stable single-atom systems on phase | 56 | — | — | ||
| Count Predicted Stable Single Atom Systems | stable single-atom systems on phase | 20 | — | — | ||
| Count Predicted Stable Single Atom Systems | stable single-atom systems on phase | 6 | — | — | ||
| Dimerization Energy | Pt dimer on 2H MoS₂ | -1.48eV | — | |||
| Dimerization Energy | Pt dimer on 1T MoS₂ | 0.89eV | — | |||
| Dimerization Energy | Pt trimer on 1T MoS₂ | 1.73eV | — | |||
| Dimerization Energy | Pt tetramer on 1T MoS₂ | 2.37eV | — | |||
| Dimerization Energy | Pt bulk relative to Pt single-atom system on 1T MoS₂ | 0.33eV | — | |||
| Dimerization Energy | Pt bulk relative to Pt single-atom system on 1T' MoS₂ | 0.07eV | — | |||
| Dimerization Energy | Pt bulk relative to Pt single-atom system on 2H MoS₂ | -1.21eV | — | |||
| Binding Energy Difference | adsorption strength difference between 1T and 1T' phases | 0.05eV | — | — | ||
| Binding Energy Difference | adsorption strength difference between metastable phases and 2H phase | 0.87eV | — | — |
Related documents with shared materials, methods, properties, or citations.
Transition Metal Dichalcogenide Solar Cells for Indoor Energy Harvesting
Semi-empirical Pseudopotential Method for Monolayer Transition Metal Dichalcogenides
Non-bosonic moiré excitons
Electron Dynamics Reconstruction and Nontrivial Transport by Acoustic Waves
Magnetism Induced by Azanide and Ammonia Adsorption in Defective Molybdenum Disulfide and Diselenide: A First-Principles Study
Long wavelength interdomain phonons and instability of dislocations in small-angle twisted bilayers
Computational Analysis of Interface-Driven Spin-Orbit Coupling in Molecular Adsorbates on Transition Metal Dichalcogenides
Twist-Tunable Spin-to-Charge Conversion and Valley-Contrasting Effects in Graphene/TMDC Heterostructures
Valley-dependent transport through graphene quantum dots due to proximity-induced, staggered spin-orbit couplings
Anisotropic Interlayer Force Field for Group-VI Transition Metal Dichalcogenides
Recent Advancements in the Development of Two-dimensional Transition Metal Dichalcogenides (TMDs) and their potential application
Direct probing of phonon mode specific electron–phonon scatterings in two-dimensional semiconductor transition metal dichalcogenides: Symmetry and Berry phase