Single-atom lead ion adsorption behavior on Ti₂CO₂ MXene under different electrode potentials.

Area of Science:

• Materials Science
• Computational Chemistry
• Environmental Science

Background:

• Conventional theoretical models for ion adsorption overlook solvent and electrode potential effects.
• Density Functional Theory (DFT) with D3 dispersion correction (DFT+D3) is a key computational tool.
• MXene materials show promise for environmental remediation.

Purpose of the Study:

• To investigate the influence of electrode potential and solvent environment on lead ion adsorption on Ti2CO2 surfaces.
• To provide theoretical insights for designing MXene-based adsorbents.
• To explore the electronic structure changes during adsorption.

Main Methods:

• First-principles calculations using DFT+D3.
• Implicit solvent model to simulate various solvents via dielectric constants.
• Analysis of electronic structure properties (density of states, band structure, ICOHP).

Main Results:

• Electrode potential significantly influences lead ion adsorption on Ti2CO2.
• Adsorption strength increases as electrode potential decreases.
• Electronic structure analyses confirm the effect of electrode potential on adsorption.

Conclusions:

• Electrode potential is a critical factor in metal ion adsorption on MXene materials.
• Findings offer a theoretical basis for optimizing MXene adsorbents for environmental applications.
• This research contributes to the understanding of electrochemical interfaces in MXene systems.