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.
Molecular Descriptor Metallic Oxide Semi-Empirical Calculation Chromium Oxide Lewis Acidity Molecular Probe
Birincil Dil | İngilizce |
---|---|
Konular | Mühendislik |
Bölüm | Research Article |
Yazarlar | |
Yayımlanma Tarihi | 31 Aralık 2020 |
Gönderilme Tarihi | 18 Haziran 2020 |
Yayımlandığı Sayı | Yıl 2020 Cilt: 7 Sayı: 4 |
Hittite Journal of Science and Engineering Creative Commons Atıf-GayriTicari 4.0 Uluslararası Lisansı (CC BY NC) ile lisanslanmıştır.