High-Throughput Screening of Metal-Organic Frameworks for the Impure Hydrogen Storage Supplying to a Fuel Cell Vehicle

Wang, H.; Yin, Ying; Li, B.; Bai, Junqiang; Wang, M.

doi:10.1007/s11242-020-01527-5

Cited by 5 publications

(2 citation statements)

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“…Given the large number of MOFs, there has been extensive efforts to conduct computational screening (with or without machine learning predictions and density functional theory (DFT) calculations) to discover MOFs with high hydrogen storage capacities. ,,− Most representatively, Ahmed et al have screened nearly half a million of (both experimental and hypothetical) MOFs, which is the largest number of MOFs ever screened for hydrogen storage to the best of our knowledge. A few promising structures including NU-100 have been identified, but none of the structures surpassed the ceiling of 40.0 g/L, which is the 2025 DOE volumetric target value under the following conditions: pressure swing between 100 and 5 bar at 77 K.…”

Section: Introductionmentioning

confidence: 99%

Computational Design of Metal–Organic Frameworks with Unprecedented High Hydrogen Working Capacity and High Synthesizability

et al. 2022

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Compared to conventional computational screening studies that are limited by the size of database, inverse design has a great potential to facilitate identifying new materials with optimal properties. In this work, we integrate machine learning with genetic algorithm to computationally design metal−organic frameworks (MOFs) for hydrogen storage applications at cryogenic conditions. As such, we identified 6277 MOFs that exceed the current record (37.2 g/L of NPF-200) at operating conditions between 5 and 100 bar at 77 K. MOFs, whose working capacities exceed 40.0 g/L (systembased 2025 DOE target) were also identified, where the highest working capacity obtained from this work was 41.6 g/L, which is higher than any other hypothetical MOFs reported thus far. Furthermore, synthesizability of the top performing structures was assessed by comparing relative stability with their polymorphic structures while taking into account the possibility of interpenetration. We demonstrate that our methodology can successfully design MOFs with both high hydrogen capacity and synthesizability and we anticipate our workflow can be widely applied to various other materials and applications.

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Section: Introductionmentioning

confidence: 99%

Computational Design of Metal–Organic Frameworks with Unprecedented High Hydrogen Working Capacity and High Synthesizability

et al. 2022

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“…The research content of the papers of this special issue includes a molecular dynamics study of water flooding in an oil-water system (Sun et al 2020), reconstruction of porous structures (Gao et al 2020), thermochemical heat storage (Wang et al 2020), pore scale models for immiscible displacement (Zhang et al 2021a), MOFs (metal-organic frameworks) screening for hydrogen storage (Wang et al 2021a), lattice Boltzmann, LB, algorithms for interactions between fluid flow and deformable porous media (Mou and Chen 2021), adsorption characteristics of CO 2 to enhance recovery of shale gas CH 4 (Yang et al 2021), multiple retention mechanisms for transport in porous media (de Oliveira Rios Filho et al 2021), solid-fluid molecular interactions on nanoconfined fluid flow (Wang et al 2021b), liquid transport in nanoscale porous media (Zhang et al 2021b), effective porosity and dispersion coefficient from core flooding (Guibert et al 2021) and numerical modeling of gasification of porous char particles in supercritical water (Fan et al 2021). It can be seen that the accepted papers describe novel and rigorous research in the subject areas of the special issue.…”

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confidence: 99%

Editorial to the Special Issue: Adsorption, Absorption and Thermochemical Transport Processes in Complex Porous Structures

Zhang

Debenest

2021

Transp Porous Med

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The theme of coupling problems for adsorption, absorption and thermochemical transport in porous media is very important for engineering applications. Based on the submissions to the mini-symposium 22 of InterPore 2020, this special issue used this opportunity to evaluate some of these papers, and also invite some other scholars to submit their latest original research findings which are either advances in the state of the art of numerical models, molecular studies or experimental studies for new contributions. All the submissions developed existing models or methods and showed the critical engineering problems in 'Adsorption, Absorption and Thermochemical Transport Processes in Complex Porous Structures' to be presented in the journal Transport in Porous Media. Keywords Porous media • Adsorption • Absorption • Thermochemical transport • Heat and mass transferPorous media refer to a special kind of solid materials with pore spaces distributed continuously on the macroscopic level (randomly on the microscopic level) and have a very wide range of applications in all walks of life. Therefore, this special issue, involving the term 'Complex Porous Structures,' paid a special attention to various aspects of fluid dynamic, heat and mass transfer as well as adsorption/absorption generally. Adsorption, absorption and the related thermochemical transport processes porous media are very important * H. J. Xu

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AI-driven development of high-performance solid-state hydrogen storage

Wang,

Luo,

Desta

et al. 2024

Energy Reviews

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High-Throughput Screening of Metal-Organic Frameworks for the Impure Hydrogen Storage Supplying to a Fuel Cell Vehicle

Cited by 5 publications

References 58 publications

Computational Design of Metal–Organic Frameworks with Unprecedented High Hydrogen Working Capacity and High Synthesizability

Computational Design of Metal–Organic Frameworks with Unprecedented High Hydrogen Working Capacity and High Synthesizability

Editorial to the Special Issue: Adsorption, Absorption and Thermochemical Transport Processes in Complex Porous Structures

AI-driven development of high-performance solid-state hydrogen storage

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