| Abstract Scope |
A transferrable computational framework based on density functional theory and ab initio molecular dynamics will be presented to study and design different 2D materials for applications ranging from metal-ion batteries to gas sensors. Examples will include investigating the charge transfer, electronic, lithiation and delithiation properties of pristine and defect-filled Ca2C MXene and BC3 monolayers for designing high capacity metal-ion rechargeable battery anode. In addition, we will show our recent progress in designing gas sensors based on different 2D materials such as Si2BN, Ti2CX2 (X=F, O, OH) MXenes, BP, and RuC, by analyzing the adsorption energy, charge transfer, electronic properties, and desorption time of different atmospheric toxic gas molecules adsorbed on these 2D materials. The results show the possibility of a large number of adsorption-desorption cycles with ultra-low temperature-dependent recovery time suitable for efficient gas sensors. |