The large-scale production of CO₂ in the atmosphere has triggered global warming, the greenhouse effect, and ocean acidification. The CO₂ conversion to valuable chemical products or its capture and storage are of fundamental importance to mitigate the greenhouse effect on the environment. Therefore, exploring new two-dimensional (2D) materials is indispensable due to their potential intriguing properties. Here, we report a new family of 2D transition metal borides (M₂B₂, M = Sc, Ti, V, Cr, Mn, and Fe; known as MBenes) and demonstrate their static and dynamic stability. These MBenes show a metallic nature and exhibit excellent electrical conductivity. The CO₂ adsorption energy on MBenes ranges from −1.04 to −3.95 eV and exhibits the decreasing order as Sc₂B₂ > Ti₂B₂ > V₂B₂ > Cr₂B₂ > Mn₂B₂ > Fe₂B₂. The spin-polarization calculation shows a reduction in the adsorption energy for magnetic systems. Bader charge transfer indicates the formation of CO₂^δ− moiety on the MBene surface, so-called activated CO₂, which is essential for its reaction with other surface chemicals. Differential charge density plots reveal a significant charge accumulation around the CO₂ molecule. Our theoretical results predict the usage of new MBenes as a cost-effective catalyst for CO₂ capture and activation.

中文翻译：

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新型二维过渡金属硼化物的高效 CO2 捕获和活化

_{大气中CO 2}的大规模产生引发了全球变暖、温室效应和海洋酸化。CO ₂转化为有价值的化学产品或其捕获和储存对于减轻温室效应对环境的影响至关重要。因此，探索新的二维（2D）材料是必不可少的，因为它们具有潜在的有趣特性。在这里，我们报告了一个新的二维过渡金属硼化物家族（M ₂ B ₂、M = Sc、Ti、V、Cr、Mn 和 Fe；称为 MBenes），并展示了它们的静态和动态稳定性。这些MBenes表现出金属性质并表现出优异的导电性。CO ₂MBenes的吸附能范围从-1.04到-3.95 eV，并呈现出降序为Sc ₂ B ₂ > Ti ₂ B ₂ > V ₂ B ₂ > Cr ₂ B ₂ > Mn ₂ B ₂ > Fe ₂ B ₂。自旋极化计算显示磁性系统的吸附能降低。Bader 电荷转移表明在 MBene 表面上形成了 CO ₂ ^δ-部分，即所谓的活化 CO ₂，这对于它与其他表面化学物质的反应至关重要。差分电荷密度图揭示了 CO ₂分子周围的显着电荷积累。我们的理论结果预测了使用新的 MBenes 作为 CO ₂捕获和活化的经济高效的催化剂。