DFT study of hydrogen interaction with transition metal doped graphene for efficient hydrogen storage: effect of d-orbital occupancy and Kubas interaction

文献情報

出版日 2022-11-24

DOI 10.1039/D2CP03794G

インパクトファクター 3.676

著者

Karthick Raja K., T. Anusuya, Vivek Kumar

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要旨

Hydrogen adsorption on pristine graphene (PG), graphene with defect (GD), and transition metal (TM) (Ag, Au, Cu, and Fe) doped graphene is systematically investigated for potential hydrogen storage using density functional theory. The stability of the TM atom doped graphene has been analysed by studying the binding energy and the electron density distribution. The TM atom-doped GD shows better binding energy and electron density overlap than PG; therefore, the TM/GD system has been considered and analysed for hydrogen adsorption. The hydrogen adsorption property is studied by examining the adsorption energy, mode of H2, density of states (DOS), charge density difference, and Löwdin charges before and after adsorption to find a better TM/GD system for hydrogen storage. The Fe/GD system shows higher hydrogen adsorption energy and hydrogen in its stable Kubas mode. Furthermore, two to five H2 molecule adsorption and desorption is studied. The increase in the number of H2, which changes the DOS at the Fermi level, suggests that one can predict H2 concentration by measuring conductivity changes. The present work is focused on studying the interaction between H2 and TM/GD systems, which will help understand the basic adsorption mechanism for practical hydrogen storage.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 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.