Issue 9, 2020

Design principles for the ultimate gas deliverable capacity material: nonporous to porous deformations without volume change

Abstract

Understanding the fundamental limits of gas deliverable capacity in porous materials is of critical importance as it informs whether technical targets (e.g., for on-board vehicular storage) are feasible. High-throughput screening studies of rigid materials, for example, have shown they are not able to achieve the original ARPA-E methane storage targets, yet an interesting question remains: what is the upper limit of deliverable capacity in flexible materials? In this work we develop a statistical adsorption model that specifically probes the limit of deliverable capacity in intrinsically flexible materials. The resulting adsorption thermodynamics indicate that a perfectly designed, intrinsically flexible nanoporous material could achieve higher methane deliverable capacity than the best benchmark systems known to date with little to no total volume change. Density functional theory and grand canonical Monte Carlo simulations identify a known metal–organic framework (MOF) that validates key features of the model. Therefore, this work (1) motivates a continued, extensive effort to rationally design a porous material analogous to the adsorption model and (2) calls for continued discovery of additional high deliverable capacity materials that remain hidden from rigid structure screening studies due to nominal non-porosity.

Graphical abstract: Design principles for the ultimate gas deliverable capacity material: nonporous to porous deformations without volume change

Supplementary files

Article information

Article type
Paper
Submitted
27 Aug 2020
Accepted
02 Oct 2020
First published
13 Oct 2020

Mol. Syst. Des. Eng., 2020,5, 1491-1503

Author version available

Design principles for the ultimate gas deliverable capacity material: nonporous to porous deformations without volume change

M. Witman, S. Ling, V. Stavila, P. Wijeratne, H. Furukawa and M. D. Allendorf, Mol. Syst. Des. Eng., 2020, 5, 1491 DOI: 10.1039/D0ME00122H

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements