北京大学孙强团队报道了在高压下引入惰性气体作为空间保持器，设计具有开放金属位点的多孔碳化钛，用于在接近环境条件下储存氢气。相关研究成果于2024年8月22日发表在《美国化学会杂志》。

开发在接近环境条件下运行的高性能固态储氢材料一直是一个长期的挑战。

该文中，研究人员提出了一种使用惰性气体进行空间保持的新策略，以设计具有丰富开放金属位点的多孔碳化钛用于储氢。通过使用机器学习和图论辅助的通用结构搜索方法，在30 GPa的压力下从三种前驱体（TiC二聚体、C原子和Kr原子）中获得了28种多孔碳化钛。

通过密度泛函理论和具有DFT拟合力场的大正则蒙特卡罗模拟，进一步评估和验证了所得结构的稳定性和储氢性能。最后，p-TiC₂被确定为一种有前景的准分子储氢材料，在230 K和16 bar下的容量为4.0 wt%和106.0 g/L。

附：英文原文

Title: Introducing Noble Gas as Space Holder under High Pressure to Design Porous Titanium Carbides with Open Metal Sites for Hydrogen Storage at Near-Ambient Conditions

Author: Jiewei Cheng, Ahmed H. Ati, Yoshiyuki Kawazoe, Qiang Sun

Issue&Volume: August 22, 2024

Abstract: It has been a long-standing challenge to develop high-performance solid-state hydrogen storage materials operated under near-ambient conditions. In this work, we propose a new strategy of using noble gases for space holding to design porous titanium carbides with abundant open metal sites for hydrogen storage. By using machine learning and graph theory-assisted universal structure searching methods, we obtain 28 porous titanium carbides from three precursors (TiC dimer, C atom, and Kr atom) under 30 GPa of pressure. The stability and hydrogen storage performance of the resulting structures are further assessed and validated through density function theory and grand canonical Monte Carlo simulations with a DFT-fitted force field. Finally, p-TiC2 is identified as a promising quasi-molecular hydrogen storage material with capacity of 4.0 wt % and 106.0 g/L at 230 K and 16 bar.

DOI: 10.1021/jacs.4c07772

Source: https://pubs.acs.org/doi/abs/10.1021/jacs.4c07772