Physics

Electrode

Organic chemistry

Endocrinology

Gibbs free energy

Density functional theory

Engineering

Catalysis

Computational chemistry

Physical chemistry

Chemical physics

Power (physics)

Inorganic chemistry

Chemistry

Lithium (medication)

Cathode

Battery (electricity)

Chemical engineering

Electrochemistry

Medicine

Thermodynamics

Journal of the American Chemical Society

First-principles density functional theory calculations are first used to study possible reaction mechanisms of molybdenum carbide (Mo2C) as cathode catalysts in Li-CO2 batteries. By systematically investigating the Gibbs free energy changes of different intermediates during lithium oxalate (Li2C2O4) and lithium carbonate (Li2CO3) nucleations, it is theoretically demonstrated that Li2C2O4 could be stabilized as the final discharge product, preventing the further formation of Li2CO3. The surface charge distributions of Li2C2O4 adsorbing onto catalytic surfaces are studied by using Bader charge analysis, given that electron transfers are found between Li2C2O4 and Mo2C surfaces. The catalytic activities of catalysts are intensively evaluated toward the discharge and charge processes by calculating the electrochemical free energy diagrams to identify the overpotentials. Our studies promote the understanding of electrochemical processes and shed more light on the design and optimization of cathode catalysts for Li-CO2 batteries.

Unraveling Reaction Mechanisms of Mo<sub>2</sub>C as Cathode Catalyst in a Li-CO<sub>2</sub> Battery

Unraveling Reaction Mechanisms of Mo2C as Cathode Catalyst in a Li-CO2 Battery

Unraveling Reaction Mechanisms of Mo₂C as Cathode Catalyst in a Li-CO₂ Battery