Investigation of the interactions of mercury with oxygen-containing functional groups on the surface of activated carbons

拟议项目的目的是系统地研究汞与活性碳表面含氧官能团的复杂相互作用。在实验的基础上，我们通过对化学吸附过程的建模、模拟并最终量化，力求在分子尺度上加深理解。为了实现实验条件的可重复性，我们将通过定量氧化RSP对三种碱性活性碳进行有定义的化学修饰。还原。此外，氯、硫或磷等其他杂原子的比例将通过浸渍来改变。为了避免误解，这一过程是必要的，因为这些杂原子也与汞相互作用，而且由于原料和/或生产过程的原因，这些杂原子自然存在于活性碳中。改性碳将通过一系列方法进行表征，例如元素分析、玻姆滴定和过量等温线的测量。在此基础上，对汞与活性碳的相互作用进行了全面的实验研究。这包括固定床中的突破性实验以及载汞吸附剂的程序升温脱附(TPD)。这些实验不仅将通过动态模拟的方式进行定性分析，还将以定量的方式进行分析。将这些模拟与表征数据相结合，将导致对相互作用的机械解释，包括活化能和反应级数等定量参数。

The aim of the proposed project is the systematic investigation of the complex interactions of mercury with oxygen-containing functional groups on the surface of activated carbons. Based on experiments we strive for a deep understanding on the molecular scale by modelling, simulating and finally quantifying the chemisorptive processes.To realize reproducible experimental conditions we will chemically modify three basic activated carbons in a defined way by quantitative oxidation rsp. reduction. In addition the ratios of other heteroatoms like chlorine, sulphur or phosphorus are to be modified by impregnation. This proceeding is necessary in order to avoid misinterpretations as these heteroatoms also interact with mercury and they are naturally present in activated carbons due to the raw materials and/or the production process.The modified carbons will be characterized by a set of methods, e.g. elemental analysis, Boehm-titration and measuring of excess isotherms. Based on the characterization, a comprehensive experimental investigation of the mercury interaction with activated carbons is projected. This includes breakthrough experiments in fixed beds as well as temperature programmed desorption (TPD) of mercury loaded adsorbents.The experiments will be analysed not only qualitatively but also in a quantitative way by means of dynamic simulations. The combination of these simulations with the data from the characterization will result in a mechanistic interpretation of the interactions including quantitative parameters like activation energies and orders of reactions.