Yakovlev Ilya V, Shubin Aleksandr A, Papulovskiy Evgeniy S, Toktarev Alexander V, Lapina Olga B
Boreskov Institute of Catalysis, Prospekt Lavrentieva 5, 630090 Novosibirsk, Russia.
Novosibirsk State University, ul. Pirogova 1, 630090 Novosibirsk, Russia.
Langmuir. 2024 Mar 26;40(12):6384-6393. doi: 10.1021/acs.langmuir.3c03969. Epub 2024 Mar 12.
Lateral (adsorbate-adsorbate) interactions between adsorbed molecules affect various physical and chemical properties of microporous adsorbents and catalysts, influencing their functional properties. In this work, we studied the hydration of microporous AlPO-11 aluminophosphate, which has an unusually ordered structure upon adsorption of water vapor, and according to Al NMR data, only tetrahedrally or octahedrally coordinated Al sites are present in the AlPO-11. These Al NMR data are consistent with the results of density functional theory (DFT) calculations of hydrated AlPO-11, which revealed the presence of a strong repulsive lateral interaction at the initial stage of adsorption, suppressing the adsorption of water on neighboring (separated by one -O-P-O- bridge) Al crystallographic sites. As a result, of all the different aluminum sites, only half of the Al1 sites adsorb two water molecules and acquire octahedral coordination.
吸附分子之间的横向（吸附质-吸附质）相互作用会影响微孔吸附剂和催化剂的各种物理和化学性质，进而影响它们的功能特性。在这项工作中，我们研究了微孔磷酸铝AlPO-11的水合作用，该材料在吸附水蒸气时具有异常有序的结构，并且根据铝核磁共振（Al NMR）数据，AlPO-11中仅存在四面体或八面体配位的铝位点。这些Al NMR数据与水合AlPO-11的密度泛函理论（DFT）计算结果一致，该计算结果表明在吸附初期存在强烈的排斥性横向相互作用，抑制了水在相邻（由一个-O-P-O-桥隔开）铝晶体学位点上的吸附。结果，在所有不同的铝位点中，只有一半的Al1位点吸附两个水分子并获得八面体配位。
