d带中心调控过渡金属单原子负载COF吸附O2的理论计算研究

doi:10.3866/PKU.WHXB202407013

物理化学学报 >> 2024, Vol. 40 >> Issue (11): 2407013.doi: 10.3866/PKU.WHXB202407013

所属专题：太阳燃料制备

d带中心调控过渡金属单原子负载COF吸附O₂的理论计算研究

谢斐¹, 袁成成¹, 谭海燕², MoshfeghAlireza Z.³, 朱必成¹^,*(), 余家国¹^,*()

¹ 中国地质大学(武汉), 材化学院太阳燃料实验室, 武汉 430078
² 湖北民族大学, 化学与环境工程学院, 湖北恩施 445000
³ Institute for Nanoscience and Nanotechnology, Department of Physics, Sharif University of Technology, Tehran 11365-8639, Iran

收稿日期:2024-07-10 修回日期:2024-07-28 录用日期:2024-07-30 发布日期:2024-10-14
通讯作者: Email: zhubicheng@cug.edu.cn; Tel.: +86-13296512925 (朱必成)yujiaguo93@cug.edu.cn; Tel.: +86-15927228289 (余家国)
基金资助:
国家重点研发计划(2022YFE0115900); 国家自然科学基金(52372294); 国家自然科学基金(22262012); 国家自然科学基金(22238009); 国家自然科学基金(52173065); 国家自然科学基金(22361142704); 湖北省自然科学基金(2022CFA001); 中央高校基本科研业务费专项资金; 中国地质大学(武汉)(CUG22061)

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

Fei Xie¹, Chengcheng Yuan¹, Haiyan Tan², Alireza Z. Moshfegh³, Bicheng Zhu¹^,*(), Jiaguo Yu¹^,*()

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

Received:2024-07-10 Revised:2024-07-28 Accepted:2024-07-30 Published:2024-10-14
Contact: Email: zhubicheng@cug.edu.cn; Tel.: +86-13296512925 (Bicheng Zhu)yujiaguo93@cug.edu.cn; Tel.: +86-15927228289 (Jiaguo Yu)
Supported by:
the National Key Research and Development Program of China(2022YFE0115900); the National Natural Science Foundation of China(52372294); the National Natural Science Foundation of China(22262012); the National Natural Science Foundation of China(22238009); the National Natural Science Foundation of China(52173065); the National Natural Science Foundation of China(22361142704); the Natural Science Foundation of Hubei Province of China(2022CFA001); the Fundamental Research Funds for the Central Universities; China University of Geosciences (Wuhan)(CUG22061)

摘要/Abstract

摘要：

共价有机框架(COF)材料因其独特的结构和物理化学特性成为一种很有前景的光催化剂。为了提高其光催化性能，大量的金属单原子(MSA)被负载在COF上以促进分子吸附。然而，吸附性能增强的内在机理和主导因素尚未被深入揭示。本文通过在单层TpBpy-COF中分别引入Fe、Co、Ni和Cu单原子，构建了4个MSA-COF体系。利用密度泛函理论计算研究了不同金属原子修饰对COF的电子性质和O₂吸附的影响。结果表明，金属原子与吡啶氮原子成键，形成稳定的MSA-COF结构。金属原子的引入减小了COF的带隙，抬高了COF的费米能级。此外，随着金属原子序数的增加，金属原子的d轨道逐渐向低能级方向移动，表现为d带中心负移。金属原子负载后，COF对O₂的弱物理吸附转变为强化学吸附，形成了M―O_ads键，并发生强烈的电子转移。有趣的是，吸附能与金属原子的d带中心呈现出很强的相关性。该结果可以从吸附体系反键轨道的电子占据情况的角度来理解。本研究为通过调节金属原子的d带中心来优化MSA-COF上的分子吸附提供了一种可行思路。

关键词: 共价有机框架, 金属单原子, O₂吸附, d带中心, 光催化

Abstract:

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.

Key words: Covalent organic framework, Metal single atom, O₂ adsorption, d-band center, Photocatalysis

谢斐, 袁成成, 谭海燕, MoshfeghAlireza Z., 朱必成, 余家国. d带中心调控过渡金属单原子负载COF吸附O₂的理论计算研究[J]. 物理化学学报, 2024, 40(11), 2407013. doi: 10.3866/PKU.WHXB202407013

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 Phys. -Chim. Sin. 2024, 40(11), 2407013. doi: 10.3866/PKU.WHXB202407013

链接本文: https://www.whxb.pku.edu.cn/CN/10.3866/PKU.WHXB202407013

https://www.whxb.pku.edu.cn/CN/Y2024/V40/I11/2407013

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Site	Fe-COF	Co-COF	Ni-COF	Cu-COF
1	–2.10	–2.77	–3.14	–1.80
2	–1.63	–1.75	–2.00	Move to site 1
3	–1.53	–1.20	–1.84	–0.74

Mode	Site 1	Site 2	Site 3
End-on	1.03	–0.05	–0.04
Side-on	0.33	–0.07	2.62

Adsorption system	M―O_ads bond length	O＝O bond length	Bader charge of O₂
O₂-COF	–	1.23 Å	0.10
O₂-Fe-COF	1.69 Å	1.30 Å	0.65
O₂-Co-COF	1.64 Å	1.29 Å	0.58
O₂-Ni-COF	1.67 Å	1.29 Å	0.57
O₂-Cu-COF	1.83 Å	1.31 Å	0.60

Adsorption system	M―O_ads1 bond length	M―O_ads2 bond length	O＝O bond length	Bader charge of O₂
O₂-COF	–	–	1.24 Å	0.13
O₂-Fe-COF	1.80 Å	1.80 Å	1.44 Å	0.75
O₂-Co-COF	1.79 Å	1.79 Å	1.40 Å	0.73
O₂-Ni-COF	1.79 Å	1.82 Å	1.40 Å	0.79
O₂-Cu-COF	1.87 Å	1.90 Å	1.40 Å	0.79

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d带中心调控过渡金属单原子负载COF吸附O₂的理论计算研究

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

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