التفاصيل البيبلوغرافية
| العنوان: |
Hydrogen Dissociation Reaction on First-Row Transition Metal Doped Nanobelts |
| المؤلفون: |
Imene Bayach, Sehrish Sarfaraz, Nadeem S. Sheikh, Kawther Alamer, Nadiah Almutlaq, Khurshid Ayub |
| المصدر: |
Materials; Volume 16; Issue 7; Pages: 2792 |
| بيانات النشر: |
Multidisciplinary Digital Publishing Institute |
| سنة النشر: |
2023 |
| المجموعة: |
MDPI Open Access Publishing |
| مصطلحات موضوعية: |
molecular nanobelts, transition metal, dissociation barrier, density functional theory, hydrogen molecule |
| الوصف: |
Zigzag molecular nanobelts have recently captured the interest of scientists because of their appealing aesthetic structures, intriguing chemical reactivities, and tantalizing features. In the current study, first-row transition metals supported on an H6-N3-belt[6]arene nanobelt are investigated for the electrocatalytic properties of these complexes for the hydrogen dissociation reaction (HDR). The interaction of the doped transition metal atom with the nanobelt is evaluated through interaction energy analysis, which reveals the significant thermodynamic stability of TM-doped nanobelt complexes. Electronic properties such as frontier molecular orbitals and natural bond orbitals analyses are also computed, to estimate the electronic perturbation upon doping. The highest reduction in the HOMO–LUMO energy gap compared to the bare nanobelt is seen in the case of the Zn@NB catalyst (4.76 eV). Furthermore, for the HDR reaction, the Sc@NB catalyst displays the best catalytic activity among the studied catalysts, with a hydrogen dissociation barrier of 0.13 eV, whereas the second-best catalytic activity is observed for the Zn@NB catalyst (0.36 eV). It is further found that multiple active sites, i.e., the presence of the metal atom and nitrogen atom moiety, help to facilitate the dissociation of the hydrogen molecule. These key findings of this study enhance the understanding of the relative stability, electronic features, and catalytic bindings of various TM@NB catalysts. |
| نوع الوثيقة: |
text |
| وصف الملف: |
application/pdf |
| اللغة: |
English |
| Relation: |
Advanced Composites; https://dx.doi.org/10.3390/ma16072792 |
| DOI: |
10.3390/ma16072792 |
| الاتاحة: |
https://doi.org/10.3390/ma16072792 |
| Rights: |
https://creativecommons.org/licenses/by/4.0/ |
| رقم الانضمام: |
edsbas.CA475664 |
| قاعدة البيانات: |
BASE |