MXene 衍生的金属有机骨架@MXene 异质结构用于电化学 NO 传感,Small

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MXene 衍生的金属有机骨架@MXene 异质结构用于电化学 NO 传感
Small ( IF 13.0 ) Pub Date : 2022-11-02 , DOI: 10.1002/smll.202204942
Yi Tan ₁ , Li Yang ₁ , Dong Zhai ₁ , Lanju Sun ₁ , Shengliang Zhai ₁ , Wei Zhou ₁ , Xiao Wang ₁ , Wei-Qiao Deng ₁ , Hao Wu ₁

Affiliation

金属有机骨架 (MOF) 催化剂对一氧化氮 (NO) 分子的电化学传感在很大程度上受到阻碍，这是由于其导电性差和 NO 吸附弱。_{在这项工作中，采用 V 2} CT _x（T = 末端原子）MXene 到 MOF 的不完全原位转化，形成 MOF@MXene 异质结构，其在电化学 NO 传感方面优于 MXene 和 MOF 单组分。密度泛函理论 (DFT) 计算结果表明异质结构具有类金属电子特征，这得益于 V 3 d的主导贡献金属 MXene 的轨道。此外，平面平均电荷密度差异表明在异质界面处发生了大量电荷重新分布，产生了促进电荷转移的内建场。此外，基于分子力学的模拟退火计算表明，与单独的 MOF 和 MXenes 相比，NO 分子在异质界面上的吸附能大大增强。因此，促进的电荷转移和优先的 NO 吸附是显着提升 NO 传感性能的原因。MOF@MXene 异质结构的谨慎设计可能会刺激用于电化学传感的先进电催化剂。

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MXene-Derived Metal-Organic Framework@MXene Heterostructures toward Electrochemical NO Sensing

The electrochemical sensing of nitric oxide (NO) molecules by metal-organic framework (MOF) catalysts has been impeded, to a large extent, owing to their poor electrical conductivity and weak NO adsorption. In this work, incomplete in situ conversion of V₂CT_x (T = terminal atoms) MXene to MOF is adopted, forming MOF@MXene heterostructures, which outperform MXene and MOF monocomponents toward electrochemical NO sensing. Density functional theory (DFT) calculation results indicate metal-like electronic characters for the heterostructure benefiting from the dominating contribution of the V 3d orbitals of the metallic MXene. Moreover, plane-averaged charge density difference shows substantial charge redistribution occurs at the heterointerfaces, producing a built-in field, which facilitates charge transfer. Besides, molecular mechanics-based simulated annealing calculation reveals greatly enhanced adsorption energies of NO molecules on the heterointerfaces than that on separate MOFs and MXenes. Hence, the facilitated charge transfer and preferential NO adsorption are responsible for the dramatically promoted performance toward NO sensing. The prudent design of MOF@MXene heterostructure may spur advanced electrocatalysts for electrochemical sensing.

更新日期：2022-11-02

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