Modelling doped (Ni, Pd, Pt) sulfur–nitrolic systems as new motifs for storage of hydrogen

Literature Information

Publication Date 2009-10-05
DOI 10.1039/B915204K
Impact Factor 3.676
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Abstract

Quantum chemical calculations have been performed on a series of cyclic rings (S2N2 and S3N3−) with and without doping of transition metals (TM = Ni, Pd and Pt) to study their ability to store hydrogen. Calculations show that S2N2 is planar while S3N3− is puckered to C3v symmetry. Undoped SN rings and chains are predicted to have dispersive interactions with H2 with endothermic binding energies and significant contributions from entropy at room temperature. However, doping with TM increases the number of binding hydrogens. Binding of the TM with the rings shows interesting diversity in structures. Strategies are proposed for the storage of hydrogen in this interesting class of molecular materials.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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