Miao Nanxi, Duan Zhiyao, Wang Shiyao, Cui Yanjie, Feng Shuang, Wang Junjie
State Key Laboratory of Solidification Processing, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi'an, Shaanxi 710072, People's Republic of China.
ACS Appl Mater Interfaces. 2024 Feb 7;16(5):5792-5802. doi: 10.1021/acsami.3c15360. Epub 2024 Jan 24.
Recently, a new class of two-dimensional (2D) hexagonal transition-metal borides (-MBenes) was discovered through a combination of ab initio predictions and experimental studies. These -MBenes are derived from ternary hexagonal MAB (-MAB) phases and have demonstrated promising potential for practical applications. In this study, we conducted first-principles calculations on 15 -MBenes and identified four antiferromagnetic metals and 11 electrocatalysts for the hydrogen evolution reaction (HER). Notably, the -MnB material exhibited a remarkable Néel temperature of 340 K and a high magnetic anisotropy energy of 154 μeV/atom. Additionally, the hydrogen adsorption Gibbs free energies (Δ) for -ZrBO, -MoBO, and -NbBO are close to the ideal value of 0 eV, indicating their potential as electrochemical catalysts for HER. Further investigations revealed that the electronic structure, Néel temperature, and HER activity of the studied -MBenes can be tuned by applying biaxial strains. These findings suggest that -MBenes have wide-ranging applicability in areas such as antiferromagnetic spintronics, flexible electronic devices, and electrocatalysis, thereby expanding the potential applications of 2D transition-metal borides.
最近，通过从头算预测和实验研究相结合，发现了一类新型的二维（2D）六方过渡金属硼化物（-MBenes）。这些-MBenes源自三元六方MAB（-MAB）相，并已显示出在实际应用中的广阔潜力。在本研究中，我们对15种-MBenes进行了第一性原理计算，确定了4种反铁磁金属和11种析氢反应（HER）的电催化剂。值得注意的是，-MnB材料表现出340 K的显著奈尔温度和154 μeV/原子的高磁各向异性能量。此外，-ZrBO、-MoBO和-NbBO的氢吸附吉布斯自由能（Δ）接近理想值0 eV，表明它们作为HER电化学催化剂的潜力。进一步研究表明，通过施加双轴应变可以调节所研究的-MBenes的电子结构、奈尔温度和HER活性。这些发现表明，-MBenes在反铁磁自旋电子学、柔性电子器件和电催化等领域具有广泛的适用性，从而扩展了二维过渡金属硼化物的潜在应用。
