التفاصيل البيبلوغرافية
| العنوان: |
Electronic and electrocatalytic properties of PbTiO3: unveiling the effect of strain and oxygen vacancy |
| المؤلفون: |
Bendaoudi, L., Ouahrani, T., Daouli, A., Rerbal, B., Boufatah, R. M., Morales García, Ángel, Franco, R., Bedrane, Z., Badawi, M., Errandonea, D. |
| المصدر: |
Articles publicats en revistes (Ciència dels Materials i Química Física) |
| بيانات النشر: |
Royal Society of Chemistry |
| سنة النشر: |
2023 |
| المجموعة: |
Dipòsit Digital de la Universitat de Barcelona |
| مصطلحات موضوعية: |
Fotocatàlisi, Teoria del funcional de densitat, Hidrogen, Photocatalysis, Density functionals, Hydrogen |
| الوصف: |
First-principles calculations based on density-functional theory have been used to investigate the effect of biaxial strain and oxygen vacancy on the electronic, photocatalytic, and electrocatalytic properties of PbTiO3 oxide. Our results show that PbTiO3 has a high exciton binding energy and a band gap that can be easily moderated with different strain regimes. From a reactivity viewpoint, the highly exothermic adsorption of hydrogen atoms in both pristine and strained PbTiO3 structures does not make it a potential electrocatalyst for the hydrogen evolution reaction. Fortunately, the presence of oxygen vacancies on the PbTiO3 surface induces moderate adsorption energies, making the reduced PbTiO3 suitable for hydrogen evolution reaction processes. |
| نوع الوثيقة: |
article in journal/newspaper |
| وصف الملف: |
16 p.; application/pdf |
| اللغة: |
English |
| تدمد: |
1477-9226 |
| Relation: |
Reproducció del document publicat a: https://doi.org/10.1039/d3dt01478a; Dalton Transactions, 2023, vol. 34, p. 11965-11980; https://doi.org/10.1039/d3dt01478a; http://hdl.handle.net/2445/206724; 738664 |
| الاتاحة: |
http://hdl.handle.net/2445/206724 |
| Rights: |
cc-by-nc (c) Bendaoudi, L. et al., 2023 ; http://creativecommons.org/licenses/by-nc/3.0/es/ ; info:eu-repo/semantics/openAccess |
| رقم الانضمام: |
edsbas.6DB849AB |
| قاعدة البيانات: |
BASE |