Heavy-Metal Adsorption Behavior of Two-Dimensional Alkalization-Intercalated MXene by First-Principles Calculations

The two-dimensional (2D) layered MXene (Ti₃C₂(OH)_<i>x</i>F_2–<i>x</i>) material can be alkalization intercalated to achieve heavy-metal ion adsorption. Herein the adsorption kinetics of heavy-metal ions and the effect of intercalated sites on adsorption have been interpreted by first-principles with density functional theory. When the coverage of the heavy-metal ion is larger than 1/9 monolayer, the two-dimensional alkalization-intercalated MXene (alk-MXene: Ti₃C₂(OH)₂) exhibits strong heavy-metal ion absorbability. The hydrogen atoms around the adsorbed heavy-metal atom are prone to form a hydrogen potential trap, maintaining charge equilibrium. In addition, the ion adsorption efficiency of alk-MXene decreases due to the occupation of the F atom but accelerates by the intercalation of Li, Na, and K atoms. More importantly, the hydroxyl site vertical to the titanium atom shows a stronger trend of removing the metal ion than other positions

Synthesis of MXene/Ag Composites for Extraordinary Long Cycle Lifetime Lithium Storage at High Rates

A new MXene/Ag composite was synthesized by direct reduction of a AgNO₃ aqueous solution in the presence of MXene (Ti₃C₂(OH)_0.8F_1.2). The as-received MXene/Ag composite can be deemed as an excellent anode material for lithium-ion batteries, exhibiting an extraordinary long cycle lifetime with a large capacity at high charge–discharge rates. The results show that Ag self-reduction in MXene solution is related to the existence of low-valence Ti. Reversible capacities of 310 mAh·g^–1 at 1 C (theoretical value being ∼320 mAh·g^–1), 260 mAh·g^–1 at 10 C, and 150 mAh·g^–1 at 50 C were achieved. Remarkably, the composite withstands more than 5000 cycles without capacity decay at 1–50 C. The main reasons for the long cycle life with high capacity are relevant to the reduced interface resistance and the occurrence of Ti­(II) to Ti­(III) during the cycle process

Nitrogen-Anchored Boridene Enables Mg–CO₂ Batteries with High Reversibility

Nanoscale defect engineering plays a crucial role in incorporating extraordinary catalytic properties in two-dimensional materials by varying the surface groups or site interactions. Herein, we synthesized high-loaded nitrogen-doped Boridene (N-Boridene (Mo4/3(BnN1–n)2–mTz), N-doped concentration up to 26.78 at %) nanosheets by chemical exfoliation followed by cyanamide intercalation. Three different nitrogen sites are observed in N-Boridene, wherein the site of boron vacancy substitution mainly accounts for its high chemical activity. Attractively, as a cathode for Mg–CO2 batteries, it delivers a long-term lifetime (305 cycles), high-energy efficiency (93.6%), and ultralow overpotential (∼0.09 V) at a high current of 200 mA g–1, which overwhelms all Mg–CO2 batteries reported so far. Experimental and computational studies suggest that N-Boridene can remarkably change the adsorption energy of the reaction products and lower the energy barrier of the rate-determining step (*MgCO2 → *MgCO3·xH2O), resulting in the rapid reversible formation/decomposition of new MgCO3·5H2O products. The surging Boridene materials with defects provide substantial opportunities to develop other heterogeneous catalysts for efficient capture and converting of CO2