Scholarlink

<p>Density functional theory (DFT) calculations were employed to systematically assess the efficacy of Mo-decorated reduced graphene (rG) structure for the remediation of nitrate anion pollutants. The adsorption mechanism was initially scrutinized to ascertain the most probable adsorption sites through optimized geometries, adsorption energies, bond lengths, and electronic structures. Following this process, a comprehensive investigation was conducted to evaluate the adsorption properties of the nitrate (NO<sub>3</sub>) anion. The results of these analyses included adsorption energy, Charge Density Difference (CDD), and Density of States (DOS). It is revealed that defect sites and the decoration of Mo atoms within the rG sheet could adsorb the nitrate anion without breaking its internal bonds. Notably, the NO<sub>3</sub>-Mo-decorated rG exhibited the strong adsorption energy. Further examination employing Bader charge analysis and Partial Density of States (PDOS) indicated that the orbitals within the NO<sub>3</sub>-Mo-decorated rG structure have occupied the largest share in the conduction band. This resulted in noticeable charge depletion. Consequently, the NO<sub>3</sub>-Mo-decorated rG structure illustrated complete nitrate adsorption.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Theoretical insights into the adsorptive removal of nitrate ion as a detrimental pollutant using Mo-decorated rG material through DFT calculations

  • 期刊论文

  • 出版模式：

    开放获取

  • 发表日期：

    2026年7月7日

查看全文
  • Nazanin Mohseninia,
  • Nafiseh Memarian,
  • Hamid Rezagholipour Dizaji

摘要

Density functional theory (DFT) calculations were employed to systematically assess the efficacy of Mo-decorated reduced graphene (rG) structure for the remediation of nitrate anion pollutants. The adsorption mechanism was initially scrutinized to ascertain the most probable adsorption sites through optimized geometries, adsorption energies, bond lengths, and electronic structures. Following this process, a comprehensive investigation was conducted to evaluate the adsorption properties of the nitrate (NO3) anion. The results of these analyses included adsorption energy, Charge Density Difference (CDD), and Density of States (DOS). It is revealed that defect sites and the decoration of Mo atoms within the rG sheet could adsorb the nitrate anion without breaking its internal bonds. Notably, the NO3-Mo-decorated rG exhibited the strong adsorption energy. Further examination employing Bader charge analysis and Partial Density of States (PDOS) indicated that the orbitals within the NO3-Mo-decorated rG structure have occupied the largest share in the conduction band. This resulted in noticeable charge depletion. Consequently, the NO3-Mo-decorated rG structure illustrated complete nitrate adsorption.