Computational screening on two-dimensional metal-embedded poly-phthalocyanine as cathode catalysts in lithium-nitrogen batteries

Li–N2 Battery for Ammonia Synthesis and Computational Insight

“…The Gibbs free energy decreases all the time with the addition of Li, which is due to the spontaneity of the reaction between Li and N 2 . This performance is in good accordance with the previous computational investigations regarding the Li−N 2 battery, 58,59 which is the basis for the success of LiNR. At the same time, the length of the N−N bond was enlarged gradually upon lithiation.…”

Lithium-mediated electrochemical dinitrogen reduction reaction

“…The influence of electrolytes also has significant impact on the reaction mechanism. 40,[43][44][45][46] Maniscalco et al employed a Car-Parrinello molecular dynamics (CPMD) method to simulate the first step of Limediated NH 3 synthesis. CPMD, a type of ab initio molecular dynamics method (AIMD), is a classical technique, which is well known from classical molecular dynamics (or force-field) calculations, to address the challenge of how to characterize nuclear motion in a simple manner.…”

Unexpected electro-catalytic activity of the CO reduction reaction on Cr-embedded poly-phthalocyanine realized by strain engineering: a computational study

“…The unit cells of MPPcs were taken from our previous work. 16,35 A 4 Â 4 Â 1 Monkhorst-Pack k-point grid was used for the Brillouin zone integration during geometry optimization, and a 6 Â 6 Â 1 k-point grid was used for the electronic property calculations. A conductor-like shielding model (COSMO) in an aqueous environment (e = 78.54) was applied in the calculations to impose an implicit solvation effect.…”