Xinyu Wang , Yanqing Shen , Xianghui Meng , Xin Yang , Qing Ai , Yong Shuai , Zhongxiang Zhou
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引用次数: 0
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.
期刊介绍:
The aim of the journal is to provide a respectful outlet for ''sound science'' papers in all research areas on surfaces and interfaces. We define sound science papers as papers that describe new and well-executed research, but that do not necessarily provide brand new insights or are merely a description of research results.
Surfaces and Interfaces publishes research papers in all fields of surface science which may not always find the right home on first submission to our Elsevier sister journals (Applied Surface, Surface and Coatings Technology, Thin Solid Films)