Ab-initio analysis of CrX2 (X = S, Se and Te) monolayers as bifunctional electrocatalysts for oxygen reduction and evolution reaction in nonaqueous lithium-oxygen batteries.
Nikhil M Solanki, Suresh V Chaudhary, Gaushiya A Shaikh, Sanjeev K Gupta, P N Gajjar
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引用次数: 0
Abstract
Lithium-oxygen batteries are next-generation battery devices due to lightweight nature and high energy density with compared to conventional Li-ion batteries. These batteries consist a metal anode terminal and an oxygen diffused cathode terminal, in which oxygen is used as a reactant with metal atoms from surrounding air. Nonetheless, these systems facing the problems related to sluggish kinetics and higher overpotential due to formation of insoluble products at negative electrode during redox reaction. To address these major issues, the requirement of catalyst materials is raised to enhance the battery performance. Keep this in mind, we have investigated the potential of CrX2 (X = S, Se and Te) monolayer (ML) as a catalyst material for LiO2 batteries. Here, we systematically examined the stability and electronic properties of CrX2 ML using density functional theory (DFT) approach. For the dynamical and thermal stabilities, the phonon dispersion curves and ab initio molecular dynamics (AIMD) simulation were performed. All three materials exhibit outstanding conductivity and are energetically favourable for adsorption of Li atoms and O2 molecules. The initial nucleation process in all materials begins with the adsorption of Li metal and follows *Li➔*LiO2 path. Further, analysis the adsorption behaviour, structural geometries and charge distribution of LixO2y reaction intermediates during oxygen reduction reaction mechanism, show that CrX2 MLs follows four electron pathways, resulting in 2(Li2O) as the final discharge product. Additionally, we have investigated the free energy for corresponding intermediates involved in both oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) process. The calculated ORR and OER overpotentials are notably low: CrS2 (0.27 V and 0.71 V), CrSe2 (0.22 V and 0.71 V) and CrTe2 (0.17 V and 0.33 V). Our results shows that CrX2 MLs are serve as high performance catalyst materials to expedite the catalytic activities for LiO2 battery systems.
期刊介绍:
The Journal of Colloid and Interface Science publishes original research findings on the fundamental principles of colloid and interface science, as well as innovative applications in various fields. The criteria for publication include impact, quality, novelty, and originality.
Emphasis:
The journal emphasizes fundamental scientific innovation within the following categories:
A.Colloidal Materials and Nanomaterials
B.Soft Colloidal and Self-Assembly Systems
C.Adsorption, Catalysis, and Electrochemistry
D.Interfacial Processes, Capillarity, and Wetting
E.Biomaterials and Nanomedicine
F.Energy Conversion and Storage, and Environmental Technologies