Vacancy-Anchored Single-Atom Nb <sub>2</sub> CO <sub>2</sub> MXene: Electronic Origins of Multi-Site Cooperative Trifunctional Electrocatalysis
(110). Detailed electronic structure analyses reveal that the trifunctional activity originates from multisite cooperative catalysis. The d orbitals of the TM atoms dominate the activity of oxygen-related reactions (OER/ORR), where the d-band center, modulated by bandwidth effects, correlates well with the activity trends. In contrast, the HER activity is governed by TM-induced charge transfer and site-specific hydrogen binding characteristics. This work clarifies the electronic origin of multisite cooperative trifunctional electrocatalysis in TM-MXene SACs and provides a rational theoretical framework for the design of experimentally accessible multifunctional electrocatalysts.
Authors
- Junmei Du (ORCID: https://orcid.org/0000-0001-7231-3231)
- Y L Chen
- Chunsheng Guo (ORCID: https://orcid.org/0000-0001-7519-9809)
- Yi Jiang
- Yifan Yan
- Hongyan Wang (ORCID: https://orcid.org/0000-0003-2264-6817)
- Xin Wang
Institutions
- Southwest Jiaotong University (CN)
Publication Details
- Journal
- ACS Applied Materials & Interfaces
- Published
- 2026-04-27
- DOI
- https://doi.org/10.1021/acsami.6c01082
- Primary Topic
- MXene and MAX Phase Materials
- Type
- article
- Field-Weighted Citation Impact
- 0.00