Zeolites as the environmentally friendly catalysts for C4 alkylation suffer from rapid deactivation in commercial application. In this work, the intrinsic descriptor (i.e., the i-butane/1-butene ratio in micropores) for catalyst deactivation was proposed by configurational-bias Grand Canonical Monte Carlo (CB-GCMC) calculations. It is found that pore structural topology affects the competitive adsorption between i-butane and 1-butene due to distinct structure of the two adsorbates. The i-butane/1-butene ratios in the pore decreased in the order: BEA>FAU>MOR>MFI. In other words, 3D interconnecting BEA channels formed by 12-membered rings with ordered pore configuration were suggested to have higher i-butane/1-butene ratio, because i-butane has better spatial matching with 12-membered rings on basis of the analysis of the size. Notably, experimental deactivation rate is inversely proportional to calculated i-butane/1-butene ratio inside microproes with good linear correlation. This descriptor for deactivation offers a promising avenue for rational screening of more efficient zeolite catalysts for C4 alkylation.

沸石作为用于C 4烷基化的环境友好催化剂在商业应用中遭受快速失活的困扰。在这项工作中，通过构型偏倚大正则蒙特卡洛（CB-GCMC）计算提出了用于催化剂失活的内在描述符（即微孔中的异丁烷/ 1丁烯比）。发现孔结构拓扑由于两种被吸附物的独特结构而影响异丁烷和1-丁烯之间的竞争性吸附。孔中的异丁烷/ 1-丁烯比例依次降低：BEA> FAU> MOR> MFI。换句话说，由具有规则孔构型的12元环形成的3D互连BEA通道建议具有较高的异丁烷/ 1-丁烯比，因为根据分析，异丁烷与12元环的空间匹配性更好。的大小。尤其，实验失活速率与微球体内的正丁烷/ 1-丁烯比例成反比，线性关系良好。该减活描述符为合理筛选用于C4烷基化的更有效的沸石催化剂提供了一个有希望的途径。