Large‐scale computational screening of highly effective zeolites for trace PH₃ capture from hydrogen

Abstract

Developing highly efficient adsorbents to remove trace PH3 from circulating H2 is essential for electronic‐grade silica production. Here, the pure PH3 adsorption and PH3/H2 separation performances of 103 all‐silica zeolites under various operating conditions were simulated using grand canonical Monte Carlo simulation. Based on our well‐validated force field, the optimal ranges of zeolites and the most decisive factors for pure PH3 adsorption and separation were identified by the combination of quantitative structure–activity relationship, Pearson coefficient, and adsorption density profile. Finally, the top 17 zeolites were identified through TSA, PSA, and VSA processes, which typically feature 10‐membered rings as limiting pores. Structures with 1D channels show the best performance. Some 2D and 3D zeolites (i.e., IMF, ITH, ITR, MEL, TUN), which are characterized by interconnected straight channels with cavities at channel intersections, also exhibit high selective adsorption capacities for PH3. This work provides direction for the design of novel zeolites.