English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

Efficient and high capacity storage materials are indispensable for ahydrogen-based economy. In silico tools can accelerate the process of discoveryof new adsorbent materials with optimal hydrogen adsorption enthalpies. Densityfunctional theory is well-poised to become a very useful tool for enablinghigh-throughput screening of potential materials. In this work, we haveidentified density functional approximations that provide good performance forhydrogen binding applications following a two-pronged approach. First, we havecompiled a dataset (H2Bind275) that comprehensively represents the hydrogenbinding problem capturing the chemical and mechanistic diversity in the bindingsites encountered in hydrogen storage materials. We have also computedreference interaction energies for this dataset using coupled cluster theory.Secondly, we have assessed the performance of 55 density functionalapproximations for predicting H$_2$ interaction energies and have identifiedtwo hybrid density functionals ($\omega$B97X-V and $\omega$B97M-V), two doublehybrid density functionals (DSD-PBEPBE-D3(BJ) and PBE0-DH), and one semi-localdensity functional (B97M-V) as the best performing ones. We have recommendedthe addition of empirical dispersion corrections to systematically underbindingdensity functionals like revPBE, BLYP, and B3LYP for improvements inperformance at negligible additional cost. We have also recommended the usageof the def2-TZVPP basis set as it represents a good compromise between accuracyand cost, limiting the finite basis set errors to less than 1kJ/mol.

Density Functionals for Hydrogen Storage: Defining the H2Bind275 Test Set with Ab Initio Benchmarks and Assessment of 55 Functionals