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.

中文翻译：

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用于从氢气中捕获痕量 PH3 的高效沸石的大规模计算筛选

开发高效吸附剂去除微量 PH3来自循环H2对于电子级二氧化硅的生产至关重要。这里，纯PH值3吸附量和PH值3/H2使用大正则蒙特卡罗模拟模拟了 103 种全硅沸石在不同操作条件下的分离性能。基于我们经过充分验证的力场、沸石的最佳范围和纯 PH 的最决定性因素3吸附和分离通过定量构效关系、皮尔逊系数和吸附密度曲线的结合来鉴定。最后，通过 TSA、PSA 和 VSA 工艺鉴定了前 17 种沸石，这些工艺通常以 10 元环作为限制孔。具有一维通道的结构显示出最佳性能。一些 2D 和 3D 沸石（即 IMF、ITH、ITR、MEL、TUN）的特点是具有相互连接的直通道，在通道交叉点处有空腔，也表现出对 PH 的高选择性吸附能力3。这项工作为新型沸石的设计提供了方向。