التفاصيل البيبلوغرافية
| العنوان: |
Hexagonal MBene (Hf 2 BO 2 ): A Promising Platform for the Electrocatalysis of Hydrogen Evolution Reaction |
| المؤلفون: |
Shuang Feng (3030006), Nanxi Miao (9199908), Junjie Wang (172690) |
| سنة النشر: |
2021 |
| المجموعة: |
Smithsonian Institution: Digital Repository |
| مصطلحات موضوعية: |
Biophysics, Biochemistry, Medicine, Pharmacology, Biotechnology, Evolutionary Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, moderate charge reduction, hydrogen evolution reaction, gibbs free energy, effect works within, proposed two approaches, higher catalytic performance, promising materials since, implanted tm atoms, excellent electrocatalysis properties, >- mab phases, 2 , >- mab, tm atoms, synergistic effect, promising platform, excellent platform, h <, g <, >- mbenes, >- mbene |
| الوصف: |
Hexagonal MAB ( h -MAB) phases and their two-dimensional (2-D) derivatives ( h -MBenes) have emerged as promising materials since the discovery of Ti 2 InB 2 . Herein, we identified that a possible h -MBene, 2-D Hf 2 BO 2 , can be an excellent platform for the electrocatalysis of hydrogen evolution reaction (HER) by density functional theory calculations. We proposed two approaches of transition metal (TM) modifications by atom deposition and implanting to optimize the HER performance of 2-D Hf 2 BO 2 . It is revealed that a moderate charge reduction of surface O, which is induced by the introduction of TM atoms, is conductive to a higher catalytic performance. The synergistic effect between implanted TM atoms and Hf 2 BO 2 matrix can efficiently activate the surface by broadening O-p orbitals and shifting up p-band center, especially for V, Cr, and Mo as dopants, which can reduce the Gibbs free energy (Δ G H* ) from 0.939 to −0.04, 0.05 and −0.04 eV, respectively. Interestingly, this effect works within a local region and the activity can also be evaluated by bond length of Hf–O, in addition to Δ G H* . This work suggests that due to its excellent electrocatalysis properties, h -MBenes can open up a new area for 2-D materials and will stimulate researchers to explore the synthesis of h -MAB phases and the stripping of h -MBenes. |
| نوع الوثيقة: |
article in journal/newspaper |
| اللغة: |
unknown |
| Relation: |
https://figshare.com/articles/journal_contribution/Hexagonal_MBene_Hf_sub_2_sub_BO_sub_2_sub_A_Promising_Platform_for_the_Electrocatalysis_of_Hydrogen_Evolution_Reaction/17041644 |
| DOI: |
10.1021/acsami.1c16449.s001 |
| الاتاحة: |
https://doi.org/10.1021/acsami.1c16449.s001 |
| Rights: |
CC BY-NC 4.0 |
| رقم الانضمام: |
edsbas.430700C2 |
| قاعدة البيانات: |
BASE |