论文标题
新型最大相金合金的计算设计，用于潜在氢存储介质结合第一原理和集群扩展方法
Computational design of novel MAX phase alloys for potential hydrogen storage media combining first principles and cluster expansion methods
论文作者
论文摘要
在环境大气条件下寻找适合氢气的材料，对于物质科学家和化学家来说是挑战。在这项工作中，使用基于第一原理的集群扩展方法，研究了Ti2AC（a = al，Ti，Cr，Mn，Mn，Fe，Co，ni，Cu和Zn）最大相位及其合金的氢存储能力。我们发现，氢在TI-A层上是稳定的，在TI-A层中，四面体位点由一个A原子组成，而三个Ti原子在能量上比TI-A层中的其他位点更有利。与其他Ti2ac相比，TI2CUC具有最高的氢吸附能。我们发现83.33％Cu掺杂的Ti2alxcu1-XC合金结构在能量和动态稳定上都是稳定的，并且可以在环境大气条件下存储3.66 wt％的氢，这比Ti2alc和Ti2Cuc相高。这些发现表明，通过掺杂合适的原子物种，可以显着提高最大相的氢能。
Finding a suitable material for hydrogen storage at ambient atmospheric conditions is challenging for material scientists and chemists. In this work, using a first principles based cluster expansion approach, the hydrogen storage capacity of Ti2AC (A = Al,Ti, Cr, Mn, Fe, Co, Ni, Cu, and Zn) MAX phase and its alloys were studied. We found that hydrogen is energetically stable in Ti-A layers in which the tetrahedral site consisting of one A atom and three Ti atoms is energetically more favorable for hydrogen adsorption than other sites in the Ti-A layer. Ti2CuC has the highest hydrogen adsorption energy than other Ti2AC phases. We find that 83.33% Cu doped Ti2AlxCu1-xC alloy structure is both energetically and dynamically stable and can store 3.66 wt% hydrogen at ambient atmospheric conditions, which is higher than both Ti2AlC and Ti2CuC phase. These findings indicate that the hydrogen capacity of the MAX phase can be significantly improved by doping an appropriate atom species.
