التفاصيل البيبلوغرافية
| العنوان: |
Density Functional Theory-Guided Synthesis of Cu-N-TiO 2 for Overall Water Splitting by Breaking the Scaling Relationship |
| المؤلفون: |
Wenhao Jing, Guiwei He, Shengjie Bai, Feng Wang, Ya Liu, Liejin Guo |
| سنة النشر: |
2024 |
| المجموعة: |
Smithsonian Institution: Figshare |
| مصطلحات موضوعية: |
Biophysics, Evolutionary Biology, Ecology, Sociology, Space Science, Environmental Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, traditional experimental design, still encounters obstacles, overall water splitting, offering valuable insights, error costs associated, density functional theory, catalyst design endeavors, sequential screening based, work holds promise, highly dispersed cu, 2 , based intermediates, superior photocatalyst, scaling relationship, reasonable atomic, precisely guided, fuel efficiency, facilitated sacrificial, element type, electronic structure, adsorption energy, 7 μmol |
| الوصف: |
For solar-driven overall pure water splitting, a superior photocatalyst with reasonable atomic and electronic structure is needed to be suitable for both half-reactions, HER and OER. TiO 2 has showcased remarkable catalytic efficiency in the field of HER but it still encounters obstacles in accomplishing proficient overall water splitting. Within this work, following a sequential screening based on element type, stability, electronic structure, and adsorption energy, we designed a TiO 2 -based catalyst screening workflow for solar-driven overall water splitting. This DFT-based workflow significantly reduced both the time and trial-and-error costs associated with a traditional experimental design. It precisely guided the synthesis of highly dispersed Cu-loaded/N-doped TiO 2 , which facilitated sacrificial-agent-free solar-driven overall water splitting, resulting in a solar to fuel efficiency of 0.2% and an H 2 yield of 1027.7 μmol/h/g. Advanced DFT calculations revealed that the d–p orbital coupling between Cu and N broke the scaling relationship of the O-based intermediates. This work holds promise for extension to other catalytic reactions, offering valuable insights into catalyst design endeavors. |
| نوع الوثيقة: |
article in journal/newspaper |
| اللغة: |
unknown |
| العلاقة: |
https://figshare.com/articles/journal_contribution/Density_Functional_Theory-Guided_Synthesis_of_Cu-N-TiO_sub_2_sub_for_Overall_Water_Splitting_by_Breaking_the_Scaling_Relationship/25374139Test |
| DOI: |
10.1021/acsmaterialslett.4c00066.s001 |
| الإتاحة: |
https://doi.org/10.1021/acsmaterialslett.4c00066.s001Test |
| حقوق: |
CC BY-NC 4.0 |
| رقم الانضمام: |
edsbas.B2A806C6 |
| قاعدة البيانات: |
BASE |
