التفاصيل البيبلوغرافية
| العنوان: |
Assessing the Activity of Ni Clusters Supported on TiC(001) toward CO 2 and H 2 Dissociation |
| المؤلفون: |
Lozano-Reis, Pablo, Prats, Hector, Sayós, Ramón, Rodriguez, José A., Illas, Francesc |
| سنة النشر: |
2022 |
| مصطلحات موضوعية: |
36 MATERIALS SCIENCE, envir, geo |
| الوصف: |
Small Ni particles supported on TiC(001) were shown to display a very high activity for the catalytic hydrogenation of CO 2 but the underlying chemistry is, to a large extent, unknown. Here, by means of periodic density functional theory (DFT) calculations with the BEEF–vdW functional, we explore the adsorption and subsequent dissociation of CO 2 and H 2 on several Ni n clusters ( n = 4, 9, 13, and 16) supported on TiC(001) and compare the results to those obtained for the bare Ni(111) and TiC(001) surfaces using exactly the same computational approach. The calculations reveal that the Ni n /TiC system exhibits stronger adsorption energies and lower dissociation energy barriers for CO 2 and H 2 than the bare Ni(111) and TiC(001) surfaces. Furthermore, this is in line with the experimental finding evidencing that the Ni/TiC system has a catalytic activity higher than that of the separated Ni and TiC constituents. In addition, the calculated results show that two-dimensional (2D) supported clusters adsorb CO 2 and H 2 stronger than the three-dimensional (3D) supported clusters and also the 2D clusters exhibit lower energy barriers for CO 2 dissociation. Within the 2D supported clusters, larger particles feature slightly stronger adsorption energies and lower CO 2 dissociation energy barriers. Finally, H 2 dissociation proceeds with a very low energy barrier on all of the studied models, which makes these novel systems potential good candidates for hydrogenation reactions. |
| نوع الوثيقة: |
other/unknown material |
| اللغة: |
unknown |
| Relation: |
http://www.osti.gov/servlets/purl/1785945 |
| الاتاحة: |
http://www.osti.gov/servlets/purl/1785945 |
| Rights: |
undefined |
| رقم الانضمام: |
edsbas.B6C30ADF |
| قاعدة البيانات: |
BASE |