Enhancing the hydrogen storage capacity of TiFe by utilizing clusters

Literature Information

Publication Date 2014-07-01
DOI 10.1039/C4CP02204A
Impact Factor 3.676
Authors

Keisuke Takahashi, Shigehito Isobe


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Abstract

The titanium iron (TiFe) alloy is a notable hydrogen storage material which can operate at ambient temperature. However, low hydrogen storage capacity is a major drawback that is needed to be overcome. Enhancement of the hydrogen capacity of TiFe is considered by utilizing TiFe clusters within the density functional theory. Calculations reveal that TiFe clusters can absorb large amounts of hydrogen. Furthermore, the desorption energies of Ti1Fe1H6 are lower than that of bulk TiFeH where the physical origins of low desorption energies are considered to be due to the closed shell structure of Ti1Fe1. This indicates that the Ti1Fe1H6 has the possibility to operate at near ambient temperature; therefore, only hydrogen gas pressures are required to control the hydrogen storage and release.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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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