期刊
PHYSICA B-CONDENSED MATTER
卷 638, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.physb.2022.413934
关键词
Single-atom catalyst; External-electric field; First-principles study; O 2 activation; Pt; graphene
资金
- National Natural Science Foundation of China [11874141]
- Special Project for Fundamental Research in University of Henan Province [22ZX013]
- High-Level Talent Internationalization Training Program of Henan Province
- Henan Overseas Expertise Introduction Center for Discipline Innovation [CXJD2019005]
- Key scientific research projects of Henan Education Department [22A140020]
- GHfund B [20210702]
Increasing the external-electric field enhances the activation of O2 on Pt/Graphene, and the charge-transfer from the surface to the adsorbed O2 plays a significant role in this process, resulting in the formation of peroxide-anion.
O2 activation has attracted cumulative interest in various applications. We used a first-principles calculation to investigate the effect of the external-electric field (EEF) on the activation of O2 on graphene supporting Pt singleatom (Pt/Graphene). Our result indicates that increasing the EEF enhance the initiation of O2 on Pt/Graphene. Charge-transfer from the surface to the adsorbed O2 play a significant role in the activation of O2 on Pt/Graphene, resulting in the formation of peroxide-anion (O22- ). Our in-depth and systematic electronic structure analysis reveals the internal physical mechanism of the activation of O2 tuned by EEF in the atomic and electronic level. This work provides fundamental understanding to the surface chemistry of Pt/Graphene and designing new graphene-based single-atom catalyst (SAC).
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