First-Principles Study of Stability and N<sub>2</sub> Activation on the Octahedron RuRh Clusters
The geometric and electronic structures of different octahedron RuRh clusters are studied using density functional theory calculations. The binding energy, electronic structure, and energy gap of the clusters have been obtained to determine the possible stable structures. The results show that the R...
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MDPI AG
2022-08-01
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| Online Access: | https://www.mdpi.com/2073-4344/12/8/881 |
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| author | Nan Zhang Lixia Ma Luo Huang Houyu Zhu Ruibin Jiang |
| author_facet | Nan Zhang Lixia Ma Luo Huang Houyu Zhu Ruibin Jiang |
| author_sort | Nan Zhang |
| collection | DOAJ |
| description | The geometric and electronic structures of different octahedron RuRh clusters are studied using density functional theory calculations. The binding energy, electronic structure, and energy gap of the clusters have been obtained to determine the possible stable structures. The results show that the Ru<sub>4</sub>Rh<sub>2</sub> cluster is the most stable structure which has D<sub>4h</sub> symmetry with the largest ionization potential, smallest affinity energy and larger energy gap. Furthermore, the information on adsorption and dissociation of multiple nitrogen molecules and the density of state for the octahedral Ru<sub>4</sub>Rh<sub>2</sub> cluster is analyzed. The dissociation barrier of three nitrogen molecules further decreases to 1.18 eV with an increase in the number of N<sub>2</sub> molecules. The co-adsorption of multiple N<sub>2</sub> molecules facilitates the dissociation of N<sub>2</sub> on the Ru<sub>4</sub>Rh<sub>2</sub> cluster. The strong interaction between the antibonding orbital of N<sub>2</sub> and the <i>d</i> orbital of the Ru<sub>4</sub>Rh<sub>2</sub> cluster is illustrated by calculating and analyzing the results of PDOS, which stretches the N−N bond length and reduces the activation energy to dissociation. The antibonding orbital of the nitrogen molecule shows distinct and unique catalytic activity for the dissociation of the adsorbed nitrogen molecule on the octahedral Ru<sub>4</sub>Rh<sub>2</sub> cluster. |
| first_indexed | 2024-03-09T04:37:34Z |
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| institution | Directory Open Access Journal |
| issn | 2073-4344 |
| language | English |
| last_indexed | 2024-03-09T04:37:34Z |
| publishDate | 2022-08-01 |
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| spelling | doaj.art-fa5388397f5b4b74ae6a13b8e69800572023-12-03T13:26:20ZengMDPI AGCatalysts2073-43442022-08-0112888110.3390/catal12080881First-Principles Study of Stability and N<sub>2</sub> Activation on the Octahedron RuRh ClustersNan Zhang0Lixia Ma1Luo Huang2Houyu Zhu3Ruibin Jiang4Shaanxi Key Laboratory for Advanced Energy Devices, Shaanxi Engineering Lab for Advanced Energy Technology, School of Materials Science and Engineering, Shaanxi Normal University, Xi’an 710119, ChinaShaanxi Key Laboratory for Advanced Energy Devices, Shaanxi Engineering Lab for Advanced Energy Technology, School of Materials Science and Engineering, Shaanxi Normal University, Xi’an 710119, ChinaShaanxi Key Laboratory for Advanced Energy Devices, Shaanxi Engineering Lab for Advanced Energy Technology, School of Materials Science and Engineering, Shaanxi Normal University, Xi’an 710119, ChinaSchool of Materials Science and Engineering, China University of Petroleum (East China), Qingdao 266580, ChinaShaanxi Key Laboratory for Advanced Energy Devices, Shaanxi Engineering Lab for Advanced Energy Technology, School of Materials Science and Engineering, Shaanxi Normal University, Xi’an 710119, ChinaThe geometric and electronic structures of different octahedron RuRh clusters are studied using density functional theory calculations. The binding energy, electronic structure, and energy gap of the clusters have been obtained to determine the possible stable structures. The results show that the Ru<sub>4</sub>Rh<sub>2</sub> cluster is the most stable structure which has D<sub>4h</sub> symmetry with the largest ionization potential, smallest affinity energy and larger energy gap. Furthermore, the information on adsorption and dissociation of multiple nitrogen molecules and the density of state for the octahedral Ru<sub>4</sub>Rh<sub>2</sub> cluster is analyzed. The dissociation barrier of three nitrogen molecules further decreases to 1.18 eV with an increase in the number of N<sub>2</sub> molecules. The co-adsorption of multiple N<sub>2</sub> molecules facilitates the dissociation of N<sub>2</sub> on the Ru<sub>4</sub>Rh<sub>2</sub> cluster. The strong interaction between the antibonding orbital of N<sub>2</sub> and the <i>d</i> orbital of the Ru<sub>4</sub>Rh<sub>2</sub> cluster is illustrated by calculating and analyzing the results of PDOS, which stretches the N−N bond length and reduces the activation energy to dissociation. The antibonding orbital of the nitrogen molecule shows distinct and unique catalytic activity for the dissociation of the adsorbed nitrogen molecule on the octahedral Ru<sub>4</sub>Rh<sub>2</sub> cluster.https://www.mdpi.com/2073-4344/12/8/881ruthenium clustersdensity functional theoryactivation energyelectronic structures |
| spellingShingle | Nan Zhang Lixia Ma Luo Huang Houyu Zhu Ruibin Jiang First-Principles Study of Stability and N<sub>2</sub> Activation on the Octahedron RuRh Clusters Catalysts ruthenium clusters density functional theory activation energy electronic structures |
| title | First-Principles Study of Stability and N<sub>2</sub> Activation on the Octahedron RuRh Clusters |
| title_full | First-Principles Study of Stability and N<sub>2</sub> Activation on the Octahedron RuRh Clusters |
| title_fullStr | First-Principles Study of Stability and N<sub>2</sub> Activation on the Octahedron RuRh Clusters |
| title_full_unstemmed | First-Principles Study of Stability and N<sub>2</sub> Activation on the Octahedron RuRh Clusters |
| title_short | First-Principles Study of Stability and N<sub>2</sub> Activation on the Octahedron RuRh Clusters |
| title_sort | first principles study of stability and n sub 2 sub activation on the octahedron rurh clusters |
| topic | ruthenium clusters density functional theory activation energy electronic structures |
| url | https://www.mdpi.com/2073-4344/12/8/881 |
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