High-throughput computational screening of nanoporous materials in targeted applications (2202.09886v2)

Abstract: Due to their chemical and structural diversity, nanoporous materials can be used in a wide variety of applications, including fluid separation, gas storage, heterogeneous catalysis, drug delivery, etc. Given the large and rapidly increasing number of known nanoporous materials, and the even bigger number of hypothetical structures, computational screening is an efficient method to find the current best-performing materials and to guide the design of future materials. This review highlights the potential of high-throughput computational screenings in various applications. The achievements and the challenges associated to the screening of several material properties are discussed to give a broader perspective on the future of the field.