Quantum Mechanics Calculation of Molybdenum and Tungsten Influence on the CrM-oxide Catalyst Acidity
Semi-empirical calculations were employed to understand the effects of introducing promoters such as molybdenum (Mo) and tungsten (W) on chromium (III) oxide catalyst for the dehydrogenation of propane into propylene. For this purpose, we investigated CrM-oxide (M = Cr, Mo, and W) catalysts. In this...
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| Format: | Article |
| Language: | English |
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Hitit University
2020-12-01
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| Series: | Hittite Journal of Science and Engineering |
| Subjects: | |
| Online Access: | https://dergipark.org.tr/tr/download/article-file/1526903 |
| _version_ | 1797662765409632256 |
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| author | Oyegoke Toyese Fadimatu Dabai Adamu Uzairu Baba Jibril |
| author_facet | Oyegoke Toyese Fadimatu Dabai Adamu Uzairu Baba Jibril |
| author_sort | Oyegoke Toyese |
| collection | DOAJ |
| description | Semi-empirical calculations were employed to understand the effects of introducing promoters such as molybdenum (Mo) and tungsten (W) on chromium (III) oxide catalyst for the dehydrogenation of propane into propylene. For this purpose, we investigated CrM-oxide (M = Cr, Mo, and W) catalysts. In this study, the Lewis acidity of the catalyst was examined using Lewis acidity parameters (Ac), including ammonia and pyridine adsorption energy. The results obtained from this study of overall acidity across all sites of the catalysts studied reveal Mo-modified catalyst as the one with the least acidity while the W-modified catalyst was found to have shown the highest acidity signifies that the introduction of Mo would reduce acidity while W accelerates it. The finding, therefore, confirms tungsten (W) to be more influential and would be more promising when compared to molybdenum (Mo) due to the better avenue that is offered by W for the promotion of electron exchange and its higher acidity(s). The suitability of some molecular descriptors for acidity prediction as a potential alternative to the current use of adsorption energies of the probes was also reported. |
| first_indexed | 2024-03-11T19:03:56Z |
| format | Article |
| id | doaj.art-fe4314f5df5546b38fd98bee30148372 |
| institution | Directory Open Access Journal |
| issn | 2148-4171 |
| language | English |
| last_indexed | 2024-03-11T19:03:56Z |
| publishDate | 2020-12-01 |
| publisher | Hitit University |
| record_format | Article |
| series | Hittite Journal of Science and Engineering |
| spelling | doaj.art-fe4314f5df5546b38fd98bee301483722023-10-10T11:17:26ZengHitit UniversityHittite Journal of Science and Engineering2148-41712020-12-017429731110.17350/HJSE19030000199150Quantum Mechanics Calculation of Molybdenum and Tungsten Influence on the CrM-oxide Catalyst AcidityOyegoke Toyese0Fadimatu Dabai1Adamu Uzairu2Baba Jibril3Ahmadu Bello UniversityAhmadu Bello UniversityAhmadu Bello UniversityAhmadu Bello UniversitySemi-empirical calculations were employed to understand the effects of introducing promoters such as molybdenum (Mo) and tungsten (W) on chromium (III) oxide catalyst for the dehydrogenation of propane into propylene. For this purpose, we investigated CrM-oxide (M = Cr, Mo, and W) catalysts. In this study, the Lewis acidity of the catalyst was examined using Lewis acidity parameters (Ac), including ammonia and pyridine adsorption energy. The results obtained from this study of overall acidity across all sites of the catalysts studied reveal Mo-modified catalyst as the one with the least acidity while the W-modified catalyst was found to have shown the highest acidity signifies that the introduction of Mo would reduce acidity while W accelerates it. The finding, therefore, confirms tungsten (W) to be more influential and would be more promising when compared to molybdenum (Mo) due to the better avenue that is offered by W for the promotion of electron exchange and its higher acidity(s). The suitability of some molecular descriptors for acidity prediction as a potential alternative to the current use of adsorption energies of the probes was also reported.https://dergipark.org.tr/tr/download/article-file/1526903molecular descriptormetallic oxidesemi-empirical calculationchromium oxidelewis aciditymolecular probe |
| spellingShingle | Oyegoke Toyese Fadimatu Dabai Adamu Uzairu Baba Jibril Quantum Mechanics Calculation of Molybdenum and Tungsten Influence on the CrM-oxide Catalyst Acidity Hittite Journal of Science and Engineering molecular descriptor metallic oxide semi-empirical calculation chromium oxide lewis acidity molecular probe |
| title | Quantum Mechanics Calculation of Molybdenum and Tungsten Influence on the CrM-oxide Catalyst Acidity |
| title_full | Quantum Mechanics Calculation of Molybdenum and Tungsten Influence on the CrM-oxide Catalyst Acidity |
| title_fullStr | Quantum Mechanics Calculation of Molybdenum and Tungsten Influence on the CrM-oxide Catalyst Acidity |
| title_full_unstemmed | Quantum Mechanics Calculation of Molybdenum and Tungsten Influence on the CrM-oxide Catalyst Acidity |
| title_short | Quantum Mechanics Calculation of Molybdenum and Tungsten Influence on the CrM-oxide Catalyst Acidity |
| title_sort | quantum mechanics calculation of molybdenum and tungsten influence on the crm oxide catalyst acidity |
| topic | molecular descriptor metallic oxide semi-empirical calculation chromium oxide lewis acidity molecular probe |
| url | https://dergipark.org.tr/tr/download/article-file/1526903 |
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