Citation: Fei Xie, Chengcheng Yuan, Haiyan Tan, Alireza Z. Moshfegh, Bicheng Zhu, Jiaguo Yu. d-Band Center Regulated O₂ Adsorption on Transition Metal Single Atoms Loaded COF: A DFT Study[J]. Acta Physico-Chimica Sinica, ;2024, 40(11): 240701. doi: 10.3866/PKU.WHXB202407013 shu

d-Band Center Regulated O₂ Adsorption on Transition Metal Single Atoms Loaded COF: A DFT Study

1.
Laboratory of Solar Fuel, Faculty of Materials Science and Chemistry, China University of Geosciences, Wuhan 430078, China
2.
School of Chemistry and Environmental Engineering, Hubei University for Nationalities, Enshi 445000, Hubei Province, China
3.
Institute for Nanoscience and Nanotechnology, Department of Physics, Sharif University of Technology, Tehran 11365-8639, Iran

Corresponding author: Bicheng Zhu, zhubicheng@cug.edu.cn Jiaguo Yu, yujiaguo93@cug.edu.cn
Received Date: 10 July 2024
Revised Date: 28 July 2024
Accepted Date: 30 July 2024
Available Online: 12 August 2024
Fund Project: the National Key Research and Development Program of China 2022YFE0115900the National Natural Science Foundation of China 52372294the National Natural Science Foundation of China 22262012the National Natural Science Foundation of China 22238009the National Natural Science Foundation of China 52173065the National Natural Science Foundation of China 22361142704the Natural Science Foundation of Hubei Province of China 2022CFA001China University of Geosciences (Wuhan) CUG22061

Covalent organic framework (COF) materials are promising photocatalysts because of their fantastic structural and physicochemical features. To enhance photocatalytic performance, numerous metal single atoms (MSA) are loaded on COF to improve molecule adsorption. However, the inherent mechanisms and dominant factors of the heightened adsorption property are not deeply unveiled. Herein, four MSA-COF systems were constructed by severally introducing Fe, Co, Ni, and Cu single atoms in monolayer TpBpy-COF. The effect of various metal atoms modification on the electronic property and O₂ adsorption of COF was investigated using density functional theory calculations. The results show that the metal atoms are bonded to the pyridinic N atoms, forming stable MSA-COF configurations. The anchoring of metal atoms reduces the band gap and raises the Fermi level of COF. Moreover, as the atomic number of the metals increases, the d orbitals of the metal atoms gradually move to lower energy levels, manifesting a negative shift of the d-band centers. After metal atoms loading, the weak physical adsorption of O₂ on pristine COF is converted to robust chemisorption with the formation of M―O_ads bonds and intense electron transfer. Intriguingly, the adsorption energy presents a strong correlation with the d-band centers of the metal atoms. This finding is comprehended from the perspective of electron occupancy in antibonding orbitals in the adsorption systems. This work provides a feasible approach for modifying molecule adsorption on MSA-COF by regulating the d-band centers of metal atoms.
- Covalent organic framework,
- Metal single atom,
- O₂ adsorption,
- d-band center,
- Photocatalysis
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沈阳化工大学材料科学与工程学院沈阳 110142

d-Band Center Regulated O2 Adsorption on Transition Metal Single Atoms Loaded COF: A DFT Study

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通讯作者: 陈斌, bchen63@163.com

d-Band Center Regulated O₂ Adsorption on Transition Metal Single Atoms Loaded COF: A DFT Study