دورية أكاديمية
Structure and Stability of (CeO2)n0,±1 (n=1-3) Clusters towards the Adsorption and Co-adsorption of CO and H2O from DFT Study
| العنوان: | Structure and Stability of (CeO2)n0,±1 (n=1-3) Clusters towards the Adsorption and Co-adsorption of CO and H2O from DFT Study |
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| المؤلفون: | Partha Pratim Churi, Nishant Biswakarma, Dikshita Dowerah, Shilpa Neog, Plaban Jyoti Sarma, Nand Kishor Gour, Ramesh Chandra Deka |
| المصدر: | Chemical Physics Impact, Vol 6, Iss , Pp 100125- (2023) |
| بيانات النشر: | Elsevier, 2023. |
| سنة النشر: | 2023 |
| المجموعة: | LCC:Physics LCC:Chemistry |
| مصطلحات موضوعية: | Adsorption, Ceria, Fukui function, M06L, WGSR, Physics, QC1-999, Chemistry, QD1-999 |
| الوصف: | Stability of (CeO2)n0,±1(n=1-3) clusters and adsorption of CO and H2O as well as co-adsorption of CO/H2O species on the same clusters are studied using M06L/def2TZVPP level of theory. We have considered this study as this fundamental investigation may be a stepping stone for future investigation of water gas shift reaction (WGSR). Global/local reactivity descriptors and natural bonding orbital (NBO) analysis are also reported for all the clusters for understanding the nature of adsorption of CO and H2O molecules. From theoretical analysis, we have explored all the possible outcomes for CO/H2O adsorption and co-adsorption on (CeO2)n0,±1 (n=1-3) clusters. |
| نوع الوثيقة: | article |
| وصف الملف: | electronic resource |
| اللغة: | English |
| تدمد: | 2667-0224 |
| Relation: | http://www.sciencedirect.com/science/article/pii/S2667022422000639; https://doaj.org/toc/2667-0224 |
| DOI: | 10.1016/j.chphi.2022.100125 |
| URL الوصول: | https://doaj.org/article/151ebb9446c54528861f71f4ff28cbdb |
| رقم الأكسشن: | edsdoj.151ebb9446c54528861f71f4ff28cbdb |
| قاعدة البيانات: | Directory of Open Access Journals |
Full Text Finder | تدمد: | 26670224 |
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| DOI: | 10.1016/j.chphi.2022.100125 |