Hydrogen adsorption and diffusion through a two dimensional sheet of lithium: a first principles study
Shrijan Roy1, Prince Singh2, Kiran Yadav3
1Department of Physics, Indian Institute of Technology Delhi, Hauz Khas, New Delhi 110016, India.
Physical Chemistry Chemical Physics : PCCP
|May 30, 2023
Summary
This study explores hydrogen adsorption and diffusion in two-dimensional (2D) metallic lithium sheets. Results show favorable adsorption and low energy barriers for hydrogen tunneling, relevant for 2D material applications.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Surface Science
Background:
- Two-dimensional (2D) materials are explored for selective transport and hydrogen storage.
- Most research focuses on semiconducting 2D materials, with limited studies on 2D metals.
- Recent advances suggest the stability and existence of 2D metallic structures.
Purpose of the Study:
- Investigate hydrogen adsorption and diffusion properties of a 2D metallic lithium sheet.
- Determine the preferred adsorption sites and energy barriers for hydrogen transport.
- Assess the potential of 2D metallic nanostructures for membrane and storage applications.
Main Methods:
- Computational modeling of a 2D metallic lithium sheet.
- Calculation of hydrogen adsorption energies on various lattice sites.
- Analysis of minimum energy pathways for hydrogen diffusion.
Main Results:
- The 2D lithium sheet adopts a buckled honeycomb structure in its lowest energy configuration.
- Hydrogen adsorption is energetically favorable on the 2D metallic sheet.
- The lowest energy barriers for hydrogen diffusion occur via tunneling through the honeycomb ring.
Conclusions:
- 2D metallic lithium exhibits promising properties for hydrogen interaction.
- The findings are relevant for developing 2D metallic nanostructures as selective membranes or hydrogen storage materials.
