A potential material for hydrogen storage: a Li decorated graphitic-CN monolayer

Literature Information

Publication Date 2018-04-25
DOI 10.1039/C8CP01145A
Impact Factor 3.676
Authors

Yong-Dao Chen, Song Yu, Wen-Hui Zhao, Shun-Fang Li, Xiang-Mei Duan


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Abstract

Motivated by recent experimental developments of graphitic-CN (g-CN) sheets, we investigate the suitability of hydrogen storage on Li decorated g-CN via first-principles calculations. We find that the binding energies of Li atoms are very large, ranging from 2.70 to 4.73 eV, which are significantly higher than the cohesive energy of bulk Li. Lithium atoms therefore tend to form 2D rather than 3D patterns on g-CN, promoting reversible hydrogen adsorption and desorption. Remarkably, the average adsorption energy of H2 molecules falls in the 0.14–0.23 eV range, and the Li decorated CN shows a high theoretical gravimetric density of 10.81 wt%, which is favorable for massive hydrogen storage. Our results suggest that the Li decorated CN could be a promising hydrogen storage material under realistic conditions.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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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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