Impact of dopant (Mg, Be) elements on structural and optoelectronic properties of RbCaF3: GGA-PBE based computational estimation

Khan, Mehreen; Awais, M.; Ahmad, Riaz; Gillani, S. S. A.

doi:10.1007/s11082-023-05740-6

Opt Quant Electron

2023

DOI: 10.1007/s11082-023-05740-6

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Impact of dopant (Mg, Be) elements on structural and optoelectronic properties of RbCaF3: GGA-PBE based computational estimation

Mehreen Khan,

M. Awais,

Riaz Ahmad

et al.

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2024

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Cited by 2 publications

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The Interaction Between Fluorinated Additives and Imidazolyl Ionic Liquid Electrolytes in Lithium Metal Batteries: A First‐Principles Study

Sun,

Tang,

Zhou

et al. 2024

Int J of Quantum Chemistry

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This investigation employs first‐principles calculations to explore the interaction between imidazolium ionic liquids (ILs) and fluoride additives on lithium metal surface. Our focus lies in the comprehensive analysis of three distinct categories of fluorinated additives, each differing in their degree of fluorination. The computations reveal that fluorination plays a significant role in determining both the ionic conductivity and the formation of the solid–electrolyte interphase (SEI) film. Specifically, heightened fluorination enhances the oxidative stability of the system but diminishes the strength of solvent binding, resulting in the formation of larger salt/anion clusters and a decrease in ionic conductivity. Conversely, increased fluorination facilitates the interaction between fluorinated additives and the lithium metal surface, thereby aiding in the formation of a stable SEI film characterized by an abundance of inorganic LiF components. This is important as it serves to suppress dendrite growth and mitigate interface side reactions. Considering the combined influences of ionic conductivity and film formation, 1FP is suggested as the optimal candidate for pyridine‐based additive systems, with FEC preferred for cyclic ester‐based additive systems and BC for chain ester‐based additive systems. This study provides theoretical references for the design of ionic liquid‐fluorinated additive electrolyte systems that can protect the lithium metal anode.

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The Interaction Between Fluorinated Additives and Imidazolyl Ionic Liquid Electrolytes in Lithium Metal Batteries: A First‐Principles Study

Sun,

Tang,

Zhou

et al. 2024

Int J of Quantum Chemistry

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show abstract

A DFT investigation of Li substitution in CsCaY3 (Y F, Cl, Br) having admirable optoelectronic characteristics as a viable candidate for photocatalytic water splitting

Jawad,

Gillani

2024

International Journal of Hydrogen Energy

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Impact of dopant (Mg, Be) elements on structural and optoelectronic properties of RbCaF3: GGA-PBE based computational estimation

Cited by 2 publications

References 24 publications

The Interaction Between Fluorinated Additives and Imidazolyl Ionic Liquid Electrolytes in Lithium Metal Batteries: A First‐Principles Study

The Interaction Between Fluorinated Additives and Imidazolyl Ionic Liquid Electrolytes in Lithium Metal Batteries: A First‐Principles Study

A DFT investigation of Li substitution in CsCaY3 (Y F, Cl, Br) having admirable optoelectronic characteristics as a viable candidate for photocatalytic water splitting

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