A Newly Predicted Magnetic TMB6 Monolayer for Efficient Nitrogen Fixation

IF 3.7 2区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Langmuir Pub Date : 2024-10-31 DOI:10.1021/acs.langmuir.4c0286610.1021/acs.langmuir.4c02866

Anjie Chen, Yi Sun, Yuanyuan Duan, Jinxin Sun, Zhiheng Ji, Lijuan Meng*, Xiaojing Yao* and Xiuyun Zhang*,

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Abstract

Developing electrocatalysts for the N₂ reduction reaction (NRR) with high activity, high selectivity, and low cost is urgently required to enhance the NH₃ yield rate. Based on first-principles calculations, we predict a series of new transition metal boride TMB₆ (TM = Ti, V, Cr, Mn, Fe, and Co) monolayers and investigate their magnetoelectronic and electrocatalytic properties. The results reveal that VB₆ and CoB₆ favor ferromagnetic coupling, while TiB₆, CrB₆, MnB₆, and FeB₆ display antiferromagnetic ordering. Furthermore, TiB₆ exhibits a high Néel temperature of 344 K and a large magnetic anisotropy energy of 614 μeV per Ti atom. Most interestingly, TiB₆ and VB₆ exhibit superior NRR catalytic activity with a limiting potential of −0.50 and −0.19 V, respectively, and favorable NRR selectivity over the HER. Finally, the structural stability of TMB₆ monolayers has been confirmed by a set of phonon dispersion, molecular dynamics, and elastic constant calculations. Our results highlight the use of the newly designed two-dimensional (2D) TM borides as promising candidates for spintronic devices and nitrogen fixation applications.

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新预测的磁性 TMB6 单层可实现高效固氮作用

为提高 NH3 产率，迫切需要开发高活性、高选择性和低成本的 N2 还原反应 (NRR) 电催化剂。基于第一原理计算，我们预测了一系列新型过渡金属硼化物 TMB6（TM = Ti、V、Cr、Mn、Fe 和 Co）单层，并研究了它们的磁电子学和电催化特性。结果表明，VB6 和 CoB6 有利于铁磁耦合，而 TiB6、CrB6、MnB6 和 FeB6 则显示出反铁磁有序性。此外，TiB6 的奈尔温度高达 344 K，每个 Ti 原子的磁各向异性能量高达 614 μeV。最有趣的是，TiB6 和 VB6 表现出卓越的 NRR 催化活性，极限电位分别为 -0.50 V 和 -0.19 V，并且 NRR 选择性优于 HER。最后，一组声子色散、分子动力学和弹性常数计算证实了 TMB6 单层的结构稳定性。我们的研究结果突出表明，新设计的二维（2D）TM 硼化物有望用于自旋电子器件和固氮应用。

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来源期刊

Langmuir 化学-材料科学：综合

CiteScore

6.50

自引率

10.30%

发文量

1464

审稿时长

2.1 months

期刊介绍： Langmuir is an interdisciplinary journal publishing articles in the following subject categories: Colloids: surfactants and self-assembly, dispersions, emulsions, foams Interfaces: adsorption, reactions, films, forces Biological Interfaces: biocolloids, biomolecular and biomimetic materials Materials: nano- and mesostructured materials, polymers, gels, liquid crystals Electrochemistry: interfacial charge transfer, charge transport, electrocatalysis, electrokinetic phenomena, bioelectrochemistry Devices and Applications: sensors, fluidics, patterning, catalysis, photonic crystals However, when high-impact, original work is submitted that does not fit within the above categories, decisions to accept or decline such papers will be based on one criteria: What Would Irving Do? Langmuir ranks #2 in citations out of 136 journals in the category of Physical Chemistry with 113,157 total citations. The journal received an Impact Factor of 4.384*. This journal is also indexed in the categories of Materials Science (ranked #1) and Multidisciplinary Chemistry (ranked #5).