High-throughput Screening of Aluminophosphate Zeolites for Adsorption Heat Pump Applications  

作　　者：SHI Chao WANG Jiaze LI Lin LI Yi 

机构地区：[1]State Key Laboratory of Inorganic Synthesis&Preparative Chemistry,College of Chemistry,Jilin University,Changchun 130012,P.R.China [2]School of Textile and Clothing,Yancheng Institute of Technology,Yancheng 224051,P.R.China [3]Electron Microscopy Center,Jilin University,Changchun 130012,P.R.China [4]International Center of Future Science,Jilin University,Changchun 130012,P.R.China

出　　处：《Chemical Research in Chinese Universities》2022年第1期161-166,共6页高等学校化学研究（英文版）

基　　金：This work was supported by the National Natural Science Foundation of China (Nos. 22175073,21621001,21920102005);the National 111 Project of China(No. B17020).

摘　　要：Owing to their high porosity, high water sorption capacity, and thermal stability, aluminophosphate(AlPO) zeolites have shown promising applications in adsorption heat pump(AHP) systems to utilize low-temperature waste heat from heat sources. To accelerate the development of new high-efficiency AHP adsorbents, we report a high-throughput grand canonical Monte Carlo(GCMC) approach to predict the heat storage capabilities of 78 known and 84292 hypothetical AlPO zeolites. We employ three evaluation metrics, including water working capacity, energy density, and regenerability, to comprehensively evaluate the performance of these AlPO structures. Finally, we identify 29 promising candidates with water adsorption properties superior to the commercial adsorbent AQSOA-Z02. This is the first study in large-scale screening of AlPO zeolites for water adsorption. The obtained results will provide important guidance toward the experimental discovery of high-performance AlPO zeolites for AHP applications.

关 键 词：Aluminophosphate zeolite Water adsorption High-throughput computation Molecular simulation Heat storage 

分 类 号：O64[理学—物理化学]