Theoretical Screening Of 2D Anode Materials For Metal-Ion Batteries

The future technology is one of the main attentions of the material scientists and engineers to search efficient and functional nanomaterials for the imminent nanotechnologies.Computational methods based on density function theory(DFT)have been playing a leading role in the atomistic understandings of the structure and properties of nanomaterials for the last two decades.The objective of this thesis is to use DFT calculations to investigate some 2D nanomaterials as anodes for metal ions batteries with a boosted efficiency.Rechargeable Li ion batteries(LIBs)are mainly playing a crucial role in the development of portable electronic technology.On the other hand,to avoid global warming and reduce the dependence on the limited energy fossil fuel,sustainable energy resources should be utilized.Since the production of energy from such resources fluctuates highly,it is necessary for acquiring short time storage of the energy.In this dissertation,we studied different anode materials for LIBs and their possible alternatives such as PIBs and SIBs to boost their efficiency,reduce the cost and toxicity.The well-known anode materials such as SnS₂,MoS₂,SnC,Si₂H₂,and SnSe₂ have been considered for metal ion adsorption and diffusion as the potential anodes of batteries.Based on our theoretical analysis,MoS₂and SnS₂anodes were found to have low open-circuit voltages,rapid charging/discharging rates,and high K storage capacity of 334.86(MoS₂)and 294 m Ahg^-1(SnS₂).In another study,we considered the calculations related to the efficiency and durability of SnC anode in LIBs and PIBs,which demonstrated impressive great efficacy(i.e.,high conductivity,fast charge-discharge rate,and low open circuit potential).Next,we shed light on the usage of monolayer silicane(Si₂H₂)as anode for LIBs and SIBs.It showed the high Li/Na storage capacity,stability,moderate average open circuit voltages,and high diffusivity.Finally,the efficiency and stability of SnSe₂ anode for SIBs and PIBs were discussed.Our simulations indicated excellent electrochemical properties,such as low average voltages,fast charge/discharge processes,and high Na/K storage capacity.