Ab Initio Study of Structural, Electronic, and Thermal Properties of Pt/Pd-Based Alloys
Alloys are beneficial in numerous applications since they combine the desirable properties of different metals. In this regard, Pt/Pd alloys have been investigated as a replacement for Pt, which is the standard catalyst used in various catalytic processes. However, there are still gaps in our unders...
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| Format: | Article |
| Language: | English |
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MDPI AG
2023-09-01
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| Series: | Condensed Matter |
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| Online Access: | https://www.mdpi.com/2410-3896/8/3/76 |
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| author | Louise Magdalene Botha Cecil Naphtaly Moro Ouma Kingsley Onyebuchi Obodo Dmitri Georgievich Bessarabov Denis Lvovich Sharypin Pyotr Sergeevich Varyushin Elizaveta Ivanovna Plastinina |
| author_facet | Louise Magdalene Botha Cecil Naphtaly Moro Ouma Kingsley Onyebuchi Obodo Dmitri Georgievich Bessarabov Denis Lvovich Sharypin Pyotr Sergeevich Varyushin Elizaveta Ivanovna Plastinina |
| author_sort | Louise Magdalene Botha |
| collection | DOAJ |
| description | Alloys are beneficial in numerous applications since they combine the desirable properties of different metals. In this regard, Pt/Pd alloys have been investigated as a replacement for Pt, which is the standard catalyst used in various catalytic processes. However, there are still gaps in our understanding of the structural, mechanical, and thermodynamic properties of Pt/Pd alloys. This study was conducted using density functional theory (DFT) calculations to investigate the electronic, elasticity, mechanical, and thermodynamic properties of Pt/Pd alloys and compared them to pristine Pt and Pd structures. The results indicate that the considered Pt/Pd alloy structures, PtPd<sub>3</sub>, PtPd, Pt<sub>3</sub>Pd, and Pt<sub>7</sub>Pd, are energetically favourable based on their formation energies. These structures also satisfy Born’s stability criteria and are elastically stable. The phonon density of states showed that the considered Pt/Pd alloy structures are dynamically stable, with no imaginary modes present. Additionally, the Pt atom dominates at lower frequencies, while the Pd atom dominates at higher frequencies, as seen in the phonon band structure. The electronic density of states revealed that the considered Pt/Pd alloy structures have a metallic character and are non-magnetic. These findings contribute to a better understanding of the properties and stability of Pt/Pd alloy structures that are relevant in various fields, including materials science and catalysis. |
| first_indexed | 2024-03-10T22:54:27Z |
| format | Article |
| id | doaj.art-9e7683036045498c94aedd000fbe5601 |
| institution | Directory Open Access Journal |
| issn | 2410-3896 |
| language | English |
| last_indexed | 2024-03-10T22:54:27Z |
| publishDate | 2023-09-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Condensed Matter |
| spelling | doaj.art-9e7683036045498c94aedd000fbe56012023-11-19T10:07:55ZengMDPI AGCondensed Matter2410-38962023-09-01837610.3390/condmat8030076Ab Initio Study of Structural, Electronic, and Thermal Properties of Pt/Pd-Based AlloysLouise Magdalene Botha0Cecil Naphtaly Moro Ouma1Kingsley Onyebuchi Obodo2Dmitri Georgievich Bessarabov3Denis Lvovich Sharypin4Pyotr Sergeevich Varyushin5Elizaveta Ivanovna Plastinina6HySA-Infrastructure, Faculty of Engineering, North-West University, Private Bag X6001, Potchefstroom 2520, South AfricaHySA-Infrastructure, Faculty of Engineering, North-West University, Private Bag X6001, Potchefstroom 2520, South AfricaHySA-Infrastructure, Faculty of Engineering, North-West University, Private Bag X6001, Potchefstroom 2520, South AfricaHySA-Infrastructure, Faculty of Engineering, North-West University, Private Bag X6001, Potchefstroom 2520, South AfricaPJSC MMC Norilsk Nickel, 15, 1st Krasnogvardeysky Drive, 123100 Moscow, RussiaPJSC MMC Norilsk Nickel, 15, 1st Krasnogvardeysky Drive, 123100 Moscow, RussiaPJSC MMC Norilsk Nickel, 15, 1st Krasnogvardeysky Drive, 123100 Moscow, RussiaAlloys are beneficial in numerous applications since they combine the desirable properties of different metals. In this regard, Pt/Pd alloys have been investigated as a replacement for Pt, which is the standard catalyst used in various catalytic processes. However, there are still gaps in our understanding of the structural, mechanical, and thermodynamic properties of Pt/Pd alloys. This study was conducted using density functional theory (DFT) calculations to investigate the electronic, elasticity, mechanical, and thermodynamic properties of Pt/Pd alloys and compared them to pristine Pt and Pd structures. The results indicate that the considered Pt/Pd alloy structures, PtPd<sub>3</sub>, PtPd, Pt<sub>3</sub>Pd, and Pt<sub>7</sub>Pd, are energetically favourable based on their formation energies. These structures also satisfy Born’s stability criteria and are elastically stable. The phonon density of states showed that the considered Pt/Pd alloy structures are dynamically stable, with no imaginary modes present. Additionally, the Pt atom dominates at lower frequencies, while the Pd atom dominates at higher frequencies, as seen in the phonon band structure. The electronic density of states revealed that the considered Pt/Pd alloy structures have a metallic character and are non-magnetic. These findings contribute to a better understanding of the properties and stability of Pt/Pd alloy structures that are relevant in various fields, including materials science and catalysis.https://www.mdpi.com/2410-3896/8/3/76bimetallic platinum palladiumdensity functional theoryphonon dynamicsphonon band structureelastic propertiesphase stability |
| spellingShingle | Louise Magdalene Botha Cecil Naphtaly Moro Ouma Kingsley Onyebuchi Obodo Dmitri Georgievich Bessarabov Denis Lvovich Sharypin Pyotr Sergeevich Varyushin Elizaveta Ivanovna Plastinina Ab Initio Study of Structural, Electronic, and Thermal Properties of Pt/Pd-Based Alloys Condensed Matter bimetallic platinum palladium density functional theory phonon dynamics phonon band structure elastic properties phase stability |
| title | Ab Initio Study of Structural, Electronic, and Thermal Properties of Pt/Pd-Based Alloys |
| title_full | Ab Initio Study of Structural, Electronic, and Thermal Properties of Pt/Pd-Based Alloys |
| title_fullStr | Ab Initio Study of Structural, Electronic, and Thermal Properties of Pt/Pd-Based Alloys |
| title_full_unstemmed | Ab Initio Study of Structural, Electronic, and Thermal Properties of Pt/Pd-Based Alloys |
| title_short | Ab Initio Study of Structural, Electronic, and Thermal Properties of Pt/Pd-Based Alloys |
| title_sort | ab initio study of structural electronic and thermal properties of pt pd based alloys |
| topic | bimetallic platinum palladium density functional theory phonon dynamics phonon band structure elastic properties phase stability |
| url | https://www.mdpi.com/2410-3896/8/3/76 |
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