The Potential of Phosphorus Nitride Monolayer for Li–S Battery from the Anchoring and Diffusing Perspective: A First‐Principles Study

Abstract

The performance of lithium-sulfur (Li-S) battery is strongly dependent on the sulfur electrodes materials. Due to the chemical interaction between electrodes and intermediates produced in charging and discharging process, the Janus-polar two dimensional (2D) electrode materials can enhance the electrochemical performance of Li-S battery by overcoming shuttle effect and increasing diffusion rates. Here, it is explored the structural, electronic, and dynamic characteristics of Li ion, S 8 cluster, and lithium polysulfides adsorbed over Janus Phosphorus Nitride monolayer with blue phosphorene phase (b-PN) by using first-principles calculations. The reported findings highlight potential of the b-PN monolayer as a good host material, given that the large absorption energies of different clusters vary from −0.47 to −3.78 eV, which can suppress shuttle effect effectively. These strong adsorptions are origin from the chemical interaction between nitrogen atoms of the b-PN and Li atoms in lithium polysulfides in present work. Particularly, it is predicted that b-PN monolayer has extremely small diffusion barriers for Li ion and Li 2 S 8 clusters of 0.10 and 0.03 eV, which leading to a higher battery charge and discharge rate than reported graphene and MoS 2 . It is hoped that this efficient strategy for promising host materials of sulfur-electrode guides the development of next-generation lithium-sulfur batteries.

Transition Metal-Doped Boron Phosphide Monolayer in Lithium–Sulfur Batteries with Anchoring Ability and Catalytic Performance: A First-Principles Study

“…Therefore, the doping of transition metal atoms enhances the immobilization capability of the substrate to the S 8 /Li 2 S n molecules. Compared with the adsorption energies of soluble LiPSs on the surface of B 2 S (−0.98 to −3.57 eV), PtTe (−1.68 to −3.34 eV), PN (−0.97 to −3.78 eV), and Ti 3 C 2 O 2 /Ti 3 C 2 S 2 (−2.0 to −4.45 eV), TM-BP substrates exhibit a suitable adsorption intensity, which can adsorb soluble LiPSs and inhibit their shuttle effect.…”

Selective Preparation of Phosphorus Mononitride (P≡N) from Phosphinoazide and Reversible Oxidation to Phosphinonitrene

“…Despite numerous experimental and theoretical reports on the interaction of PN with metal atoms (e.g., Cu, Ag, Au, Co, Ni, and Pd), [9, 10] its reactivity with organic compounds remains unknown. In contrast to N 2 and P 2 , PN does not form a stable coordination complex with vanadium [11–13] . Molecular systems that can serve as “clean PN” precursors are scarce.…”

“…In contrast to N 2 and P 2 , PN does not form a stable coordination complex with vanadium. [11][12][13] Molecular systems that can serve as "clean PN" precursors are scarce.…”

Selektive Darstellung von Phosphormononitrid (P≡N) aus Phosphinazid und Reversible Oxidation zu Phosphinnitren

“…B. Cu, Ag, Au, Co, Ni und Pd) [9, 10] ist seine Reaktivität gegenüber organischen Molekülen unbekannt. Im Gegensatz zu N 2 und P 2 bildet PN keinen stabilen Koordinationskomplex mit Vanadium [11–13] . Moleküle, die als Vorläufer für „sauberes PN“ dienen können, sind unbekannt.…”

“…Im Gegensatz zu N 2 und P 2 bildet PN keinen stabilen Koordinationskomplex mit Vanadium. [11][12][13] Moleküle, die als Vorläufer für "sauberes PN" dienen können, sind unbekannt.…”