The adsorption characteristic of As2, As2O3, Pb, PbO on double transition-metal pyridine-tetranitrogen-annulene membrane

IF 8.3 2区材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY

ACS Applied Materials & Interfaces Pub Date : 2024-09-29 DOI:10.1016/j.surfin.2024.105197

Xinyu Wang , Yanqing Shen , Xianghui Meng , Xin Yang , Qing Ai , Yong Shuai , Zhongxiang Zhou

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Abstract

The arsenic and lead compounds produced by coal combustion have serious impacts on human health and the environment, making it urgent to simultaneously remove arsenic and lead. In this work, the adsorption characteristics of As₂, As₂O₃, Pb and PbO on 2D Double Transition-Metal Pyridine-Tetranitrogen-Annulene membrane (DTM-PTA, TM=Co, Cu, Zn) are investigated through density functional theory calculations. The adsorption energy, bonding mechanism, electronic and magnetic properties are analyzed in detailed. Firstly, the distribution density of transition metal atoms as adsorption active sites is high, which is conducive to the adsorption of molecules. The results demonstrate that the DCo-PTA is a promising adsorbent for simultaneously removing As₂, As₂O₃, Pb and PbO with highest adsorption energy. According to the variation of magnetic moment, DCu-PTA and DZn-PTA can detect the adsorption of PbO in the mixture of As₂, As₂O₃, Pb and PbO. In addition, the adsorbed molecules can regulate the array of spin electron. Although temperature hinders the adsorption process of molecules, DCo-PTA can still spontaneously adsorb these molecules within the temperature range of 300–1000 K. This indicates that DCo-PTA is an excellent adsorbent which can work in high temperature.

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双过渡金属吡啶-四氮-萘膜对 As2、As2O3、Pb、PbO 的吸附特性

燃煤产生的砷和铅化合物严重影响人类健康和环境，因此迫切需要同时去除砷和铅。本研究通过密度泛函理论计算研究了 As2、As2O3、Pb 和 PbO 在二维双过渡金属吡啶-四氮-蒽膜（DTM-PTA，TM=Co、Cu、Zn）上的吸附特性。详细分析了吸附能、成键机制、电子和磁性能。首先，作为吸附活性位点的过渡金属原子的分布密度高，有利于分子的吸附；其次，作为吸附活性位点的过渡金属原子的分布密度小，有利于分子的吸附；最后，作为吸附活性位点的过渡金属原子的分布密度大，有利于分子的吸附。结果表明，DCo-PTA 是一种同时去除 As2、As2O3、Pb 和 PbO 的吸附剂，具有最高的吸附能。根据磁矩的变化，DCu-PTA 和 DZn-PTA 可以检测 As2、As2O3、Pb 和 PbO 混合物中 PbO 的吸附情况。此外，吸附的分子还能调节自旋电子的阵列。尽管温度会阻碍分子的吸附过程，但 DCo-PTA 仍能在 300-1000 K 的温度范围内自发吸附这些分子。

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来源期刊

ACS Applied Materials & Interfaces 工程技术-材料科学：综合

CiteScore

16.00

自引率

6.30%

发文量

4978

审稿时长

1.8 months

期刊介绍： ACS Applied Materials & Interfaces is a leading interdisciplinary journal that brings together chemists, engineers, physicists, and biologists to explore the development and utilization of newly-discovered materials and interfacial processes for specific applications. Our journal has experienced remarkable growth since its establishment in 2009, both in terms of the number of articles published and the impact of the research showcased. We are proud to foster a truly global community, with the majority of published articles originating from outside the United States, reflecting the rapid growth of applied research worldwide.