Issue 4, 2022

High-throughput computational screening of nanoporous materials in targeted applications

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.

Graphical abstract: High-throughput computational screening of nanoporous materials in targeted applications

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Article information

Article type
Review Article
Submitted
18 Mar 2022
Accepted
06 Jun 2022
First published
15 Jun 2022
This article is Open Access
Creative Commons BY license

Digital Discovery, 2022,1, 355-374

High-throughput computational screening of nanoporous materials in targeted applications

E. Ren, P. Guilbaud and F. Coudert, Digital Discovery, 2022, 1, 355 DOI: 10.1039/D2DD00018K

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