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

• 作者: SHI Chao WANG Jiaze LI Lin LI Yi
• 来源期刊: 高等学校化学研究（英文版）
• 年，卷（期）: 2022,（1）
• 所属期刊栏目: Articles
• 页码范围: 161-166
• 页数: 6页
• 语种: 英文

摘要

Owing to their high porosity,high water sorption capacity,and thermal stability,aluminophosphate(AIPO) 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 AIPO zeolites.We employ three evaluation metrics,including water working capacity,energy density,and regenerability,to comprehensively evaluate the performance of these AIPO 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 AIPO zeolites for water adsorption.The obtained results will provide important guidance toward the experimental discovery of high-performance AIPO zeolites for AHP applications.