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First-principles investigation of the selective adsorption mechanisms of NO 2 , NH 3 and CO on C 21 Cu
Abstract To address the problem of hazardous gas pollution caused by industrial emissions, the exploration and development of highly selective gas-sensing and adsorption materials are of great importance. In this work, a novel Cu-doped carbon-based material (C21Cu) was constructed and systematically investigated using first-principles calculations based on density functional theory (DFT).
Design of a new Li-rich Mn-based ternary cathode material based on Ni, Co, and Mn action mechanism
Design of a new Li-rich Mn-based ternary cathode material based on Ni, Co, and Mn action mechanism Rechargeable lithium-ion batteries, as the most advanced energy storage devices currently available, urgently require the development of cathode materials with high capacity, large specific energy, and fast charge/discharge performance to satisfy the continuous technological innovation.
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