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

(Peer-Reviewed) High-throughput Screening of Aluminophosphate Zeolites for Adsorption Heat Pump Applications

Chao Shi 史超 ¹ ², Jiaze Wang 王嘉泽 ¹, Lin Li 李霖 ¹ ³, Yi Li 李乙 ¹ ⁴

¹ State Key Laboratory of Inorganic Synthesis & Preparative Chemistry, College of Chemistry, Jilin University, Changchun, 130012, P. R. China
中国长春吉林大学化学学院无机合成与制备化学国家重点实验室
² School of Textile and Clothing, Yancheng Institute of Technology, Yancheng, 224051, P. R. China
中国盐城盐城工学院纺织服装学院
³ Electron Microscopy Center, Jilin University, Changchun, 130012, P. R. China
中国长春吉林大学电子显微镜中心
⁴ International Center of Future Science, Jilin University, Changchun, 130012, P. R. China
中国长春吉林大学未来科学国际合作联合实验室

Chemical Research in Chinese Universities, 2021-12-07

https://doi.org/10.1007/s40242-021-1335-8

https://link.springer.com/article/10.1007/s40242-021-1335-8

Abstract

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.