Theoretical and Experimental Studies on the Ability of Intracrystalline Pores of β-La(SO) To Accommodate Various Gas Species with a Special Focus on Ammonia Insertion Behaviors.

β-La(SO) is a microporous inorganic crystal with one-dimensional perforated pores where HO molecules can be inserted. To evaluate the nature of the pores and extend the application range, we investigate the ability to accommodate various hydrogen compound molecules XH (CH, NH, HF, HS, HCl, and HI) by insertion. The stable structures of the XH molecules in the pores of β-La(SO) and the change in the Gibbs energy for XH insertion Δ () are estimated by first-principles calculations.