التفاصيل البيبلوغرافية
| العنوان: |
Enumerating Active Sites on Metal Nanoparticles: Understanding the Size Dependence of Cobalt Particles for CO Dissociation |
| المؤلفون: |
Michel P. C. van Etten (11037948), Bart Zijlstra (3318339), Emiel J. M. Hensen (7219835), Ivo A. W. Filot (7219832) |
| سنة النشر: |
2021 |
| المجموعة: |
Smithsonian Institution: Digital Repository |
| مصطلحات موضوعية: |
Biophysics, Biochemistry, Medicine, Developmental Biology, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, structure sensitivity, step-edge sites correlates, Metal Nanoparticles, cobalt particles, step-edge sites, CO dissociation, quantum-chemical data, terrace nanoislands, force field, metal nanoparticle catalysts, surface atom arrangements, atomistic simulations, FT reaction, FT activity trends, pattern recognition, Size Dependence |
| الوصف: |
Detailed understanding of structure sensitivity, a central theme in heterogeneous catalysis, is important to guide the synthesis of improved catalysts. Progress is hampered by our inability to accurately enumerate specific active sites on ubiquitous metal nanoparticle catalysts. We employ herein atomistic simulations based on a force field trained with quantum-chemical data to sample the shape of cobalt particles as a function of their size. Algorithms rooted in pattern recognition are used to identify surface atom arrangements relevant to CO dissociation, the key step in the Fischer–Tropsch (FT) reaction. The number of step-edge sites that can catalyze C–O bond scission with a low barrier strongly increases for larger nanoparticles in the range of 1–6 nm. Combined with microkinetics of the FT reaction, we can reproduce experimental FT activity trends. The stabilization of step-edge sites correlates with increasing stability of terrace nanoislands on larger nanoparticles. |
| نوع الوثيقة: |
article in journal/newspaper |
| اللغة: |
unknown |
| Relation: |
https://figshare.com/articles/journal_contribution/Enumerating_Active_Sites_on_Metal_Nanoparticles_Understanding_the_Size_Dependence_of_Cobalt_Particles_for_CO_Dissociation/14869284 |
| DOI: |
10.1021/acscatal.1c00651.s001 |
| الاتاحة: |
https://doi.org/10.1021/acscatal.1c00651.s001 |
| Rights: |
CC BY-NC 4.0 |
| رقم الانضمام: |
edsbas.8A74046D |
| قاعدة البيانات: |
BASE |