Mechanism of highly enhanced hydrogen storage by two-dimensional 1T′ MoS2
Literature Information
Junyu Chen, Jing Zhou, Mingxue Li, Weiqi Wang, Junfeng Liu
Hydrogen energy is a high-efficiency and clean energy, but the problem of storage still prevents its extensive use. Large-surface-area, two-dimensional (2D) layered materials have an advantage in hydrogen storage applications. Monolayer MoS2 is a typical 2D material that has been widely studied recently. And the 1T′ phase of MoS2 is a focus especially for studies concerning hydrogen. Here, first-principles calculations are carried out to investigate the adsorption behaviors of hydrogen molecules on 1T′ MoS2. Comparing with other MoS2-based materials, such as doped or decorated 2H-MoS2, 1T′ MoS2 has even better performance in hydrogen adsorption, and its preparation is easier. In multiple hydrogen molecule adsorption, the material shows good stability and appropriate adsorption energy while adsorbing hydrogen molecules. With the researches in this paper, the connection between the adsorption energy and hydrogen mass fraction was set up. This can provide a reference for further studies on hydrogen storage applications.
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Physical Chemistry Chemical Physics

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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