Quantum-Scale Mechanisms of Nano-Adsorption on 2D Materials for Advanced Energy Storage Applications
DOI:
https://doi.org/10.64354/pv0qpc78Keywords:
Quantum-scale adsorption; Two-dimensional materials; Density functional theory; MXenes; Phosphorene; Lithium-ion batteries; SupercapacitorsAbstract
Quantum-scale adsorption behavior of two-dimensional (2D) materials plays a crucial role in ion storage, charge transportation and surface redox activity of electrochemical energy storage devices. Here, we introduce a single quantum-mechanical approach to the analysis of nano-adsorption on four representative 2D materials graphene, MXenes, MoS₂ and phosphorene. By means of integrated density functional theory (DFT) calculations along with electrochemical measurements, we systematically probe the role of orbital hybridization and defect-induced electronic states in controlling adsorption energetics and ion storage performance. MXenes and phosphorene exhibit significantly more favorable lithium adsorption (Eads = −2.15 eV and −1.80 eV), respectively, than graphene and MoS 2, leading to higher specific capacities of 1050 and 1280 mAh g⁻¹.Through direct comparison between quantum-scale descriptors and measured electrochemical figures from multiple material families, this work provides a way to establish quantum-driven design principles for the rational development of next-generation 2D electrodes for both lithium-ion batteries as well as supercapacitors.
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