Skip to Main content Skip to Navigation
Journal articles

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.
Complete list of metadata

https://hal.archives-ouvertes.fr/hal-03695878
Contributor : François-Xavier Coudert Connect in order to contact the contributor
Submitted on : Wednesday, June 15, 2022 - 12:22:07 PM
Last modification on : Monday, August 8, 2022 - 1:07:49 PM

File

d2dd00018k.pdf
Publisher files allowed on an open archive

Licence


Distributed under a Creative Commons Attribution 4.0 International License

Identifiers

Collections

Citation

Emmanuel Ren, Philippe Guilbaud, François-Xavier Coudert. High-throughput computational screening of nanoporous materials in targeted applications. Digital Discovery, Royal Society of Chemistry, 2022, 1 (4), pp.355-374. ⟨10.1039/d2dd00018k⟩. ⟨hal-03695878⟩

Share

Metrics

Record views

19

Files downloads

4