B4C4纳米簇环吸附废水中有毒重金属离子的DFT研究

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids Pub Date : 2025-06-02 DOI:10.1016/j.jpcs.2025.112896

Fatin Hasnat Shihab, Mohsina Faria Mou, Debashis Roy, Abdullah Al Roman, Mohammad Tanvir Ahmed

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引用次数: 0

摘要

通过密度泛函理论计算，得到了新型B4C4纳米团簇环的稳定松弛几何形状。研究了B4C4对几种有毒重金属离子As（iii）、Zn（ii）、Cd（ii）、Pb（ii）的吸附。每个纳米团簇中最多可成功吸附两个hmi。观察到金属离子吸附引起的几何、电子和光学性质的变化，以了解HMI-B4C4相互作用。HMI的吸附导致纳米团簇发生明显的结构变形。As（iii）离子表现出最大的相互作用，而Pb（ii）离子表现出最小的吸附能，吸附能分别为- 10.62和- 0.72 eV。纳米团簇的能隙为2.21 eV，该能隙由于hmi的吸附而发生了剧烈变化。As（iii）、Zn（ii）和Cd（ii）离子与B4C4之间存在部分共价相互作用，而Pb（ii）离子与纳米簇之间存在弱范德华相互作用。总体观察到的特性使B4C4纳米团簇成为去除废水中HMI应用的潜在候选者。

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B4C4 nanocluster ring for toxic heavy metal ion adsorption from wastewater: A DFT study

The stable and relaxed geometry of the novel B₄C₄ nanocluster ring has been obtained via density functional theory calculation. The adsorption of several toxic heavy metal ions (HMIs) As(iii), Zn(ii), Cd(ii), and Pb(ii) on B₄C₄ is studied. Up to two HMIs were adsorbed successfully in each nanocluster. The variation in geometrical, electronic, and optical properties due to metal ion adsorption has been observed to understand the HMI-B₄C₄ interactions. The HMI adsorption results in significant structural deformation of the nanocluster. As(iii) ion has showed the maximum interaction whereas Pb(ii) revealed the minimum attraction to the nanocluster with the adsorption energies of −10.62 and −0.72 eV. The nanocluster possessed an energy gap of 2.21 eV which changed drastically due to the adsorption of HMIs. The interaction of As(iii), Zn(ii), and Cd(ii) ions with B₄C₄ is partially covalent whereas the weak van der Waals interaction exists between the nanocluster and Pb(ii) ions. Overall observed characteristics make the B₄C₄ nanocluster a potential candidate for HMI removal application from wastewater.

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来源期刊

Journal of Physics and Chemistry of Solids 工程技术-化学综合

CiteScore

7.80

自引率

2.50%

发文量

605

审稿时长

40 days

期刊介绍： The Journal of Physics and Chemistry of Solids is a well-established international medium for publication of archival research in condensed matter and materials sciences. Areas of interest broadly include experimental and theoretical research on electronic, magnetic, spectroscopic and structural properties as well as the statistical mechanics and thermodynamics of materials. The focus is on gaining physical and chemical insight into the properties and potential applications of condensed matter systems. Within the broad scope of the journal, beyond regular contributions, the editors have identified submissions in the following areas of physics and chemistry of solids to be of special current interest to the journal: Low-dimensional systems Exotic states of quantum electron matter including topological phases Energy conversion and storage Interfaces, nanoparticles and catalysts.