Structure-Property of Metal Organic Frameworks Calcium Terephthalates Anodes for Lithium-ion Batteries

• Metal organic frameworks CaC8H4O4·3H2O and CaC8H4O4 are applied as anodes for lithium ion batteries.
• Appearance of hydration water leads different crystallography structures and electrochemical performance.
• Anhydrous CaC8H4O4 has a spacious ordered layer structure, a higher Ca-O chemical bonding interaction and a higher transparent lithium ion diffusion coefficient, delivering a higher capacity, better cycling performance and rate performance than CaC8H4O4·3H2O.

Metal organic frameworks have attracted considerable interest as electrode materials for lithium ion batteries. In this paper, the metal organic frameworks hydrated calcium terephthalate (CaC8H4O4·3H2O) and anhydrous calcium terephthalate (CaC8H4O4) as anodes for lithium ion batteries are comparatively studied. Crystallography and local chemical bond analysis are combined to interpret the structure-property of calcium terephthalates. Results show that the anhydrous CaC8H4O4 has a spacious ordered layer structure and a higher Ca-O chemical bonding interaction, delivering a higher capacity, better cycling performance and rate performance than CaC8H4O4·3H2O.

Graphical AbstractEffects of hydration water in calcium terephthalates anodes on the structure, operational voltage and electrochemical performance are systematically studied.Figure optionsDownload as PowerPoint slide