Enhanced hydrogen storage properties under external electric fields of N-doped graphene with Li decoration
文献情報
Sangho Lee, Minho Lee, Yong-Chae Chung
In this article, the imposition of an external electric field is proposed as an effective means to improve the hydrogen storage properties of a promising medium. To demonstrate the feasibility of this concept, the geometric stability and hydrogen capacity of Li functionalized N-doped graphene were investigated in the presence of an electric field using density functional theory (DFT) calculations. For Li decorated pristine and graphitic structures, the binding energy of the Li atom on the surface sheets exceeded the cohesive energy of the Li metal bulk under a positive electric field. From these results, Li adatom dispersion with atomic accuracy is expected for these two unstable structures. Furthermore, the hydrogen adsorption behavior of the pyridinic and pyrrolic structures was changed by the applied electric field in the range of 0.14–0.27 eV. It is therefore anticipated that the adsorption and desorption processes can be easily controlled using suitable field strength and direction.
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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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