التفاصيل البيبلوغرافية
| العنوان: |
Spectroscopic Fingerprints of MgCl 2 /TiCl 4 Nanoclusters Determined by Machine Learning and DFT |
| المؤلفون: |
Maddalena D’Amore (1880737), Gentoku Takasao (6382694), Hiroki Chikuma (11384412), Toru Wada (6382697), Toshiaki Taniike (2343487), Fabien Pascale (2475697), Anna Maria Ferrari (1667737) |
| سنة النشر: |
2021 |
| المجموعة: |
Smithsonian Institution: Digital Repository |
| مصطلحات موضوعية: |
Ecology, Inorganic Chemistry, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, coordinatively unsaturated mg, 8 , 4 , 2 , called defect sites, 2 +, sites available, plausible sites, different sites, vibrational spectroscopy, vibrational analysis, spectroscopic fingerprints, sensitively probe, plausible models, machine learning, likely present, ideal surfaces, evolutionary algorithm, different ways, clear fingerprint, also modeled |
| الوصف: |
Understanding the structure and properties of MgCl 2 /TiCl 4 nanoclusters is a key to uncovering the origin of Ziegler–Natta catalysis. In particular, vibrational spectroscopy can sensitively probe the morphology and active species of MgCl 2 /TiCl 4 . Here, we determined vibrational spectroscopic fingerprints of 50MgCl 2 and 50MgCl 2 /3TiCl 4 which were obtained by nonempirical structure determination based on an evolutionary algorithm and DFT. The adsorption of CO, TiCl 4 , and Ti 2 Cl 8 dimers was also modeled on each of the coordinatively unsaturated Mg 2+ sites available for binding including so-called defect sites, which are likely present at the surface of activated MgCl 2 nanocrystals and plausible sites for strong TiCl 4 species adsorption. The outcomes of thermodynamical and vibrational analysis were compared to results on ideal surfaces of MgCl 2 . Vibrational analysis (IR and Raman) on plausible models of TiCl 4 / MgCl 2 nanoclusters revealed that IR response is useful for distinguishing between the different ways of binding of TiCl 4 on different sites of adsorption, whereas Raman response provides a clear fingerprint of supported TiCl 4 species. |
| نوع الوثيقة: |
article in journal/newspaper |
| اللغة: |
unknown |
| Relation: |
https://figshare.com/articles/journal_contribution/Spectroscopic_Fingerprints_of_MgCl_sub_2_sub_TiCl_sub_4_sub_Nanoclusters_Determined_by_Machine_Learning_and_DFT/16569456 |
| DOI: |
10.1021/acs.jpcc.1c05712.s001 |
| الاتاحة: |
https://doi.org/10.1021/acs.jpcc.1c05712.s001 |
| Rights: |
CC BY-NC 4.0 |
| رقم الانضمام: |
edsbas.FE586549 |
| قاعدة البيانات: |
BASE |