Application of infrared spectroscopy and its theoretical simulation to arsenic adsorption processes

Abstract

Accurate detection and analysis of arsenic pollutants are an important means to enhance the ability to manage arsenic pollution. Infrared (IR) spectroscopy technology has the advantages of fast analysis speed, high resolution, and high sensitivity and can be monitored by real-time in situ analysis. This paper reviews the application of IR spectroscopy in the qualitative and quantitative analysis of inorganic and organic arsenic acid adsorbed by major minerals such as ferrihydrite (FH), hematite, goethite, and titanium dioxide. The IR spectroscopy technique cannot only identify different arsenic contaminants but also obtain the content and adsorption rate of arsenic contaminants in the solid phase. The reaction equilibrium constants and the degree of reaction conversion can be determined by constructing adsorption isotherms or combining them with modeling techniques. Theoretical calculations of IR spectra of mineral adsorbed arsenic pollutant systems based on density functional theory (DFT) and analysis and comparison of the measured and theoretically calculated characteristic peaks of IR spectra can reveal the microscopic mechanism and surface chemical morphology of the arsenic adsorption process. This paper systematically summarizes the qualitative and quantitative studies and theoretical calculations of IR spectroscopy in inorganic and organic arsenic pollutant adsorption systems, which provides new insights for accurate detection and analysis of arsenic pollutants and arsenic pollution control. PRACTITIONER POINTS: This paper reviews the application of infrared spectroscopy in the qualitative and quantitative analyses of inorganic and organic arsenic acid adsorbed by major minerals such as ferrihydrite, hematite, goethite, and titanium dioxide, which can help identify and evaluate the type and concentration of arsenic pollutants in water bodies. In this paper, theoretical calculations of infrared spectra of mineral adsorbed arsenic pollutant systems based on density functional theory reveal the adsorption mechanism of arsenic pollutants in water at the solid-liquid interface and help to develop targeted arsenic pollution control technologies. This paper provides a new and reliable analytical detection technique for the study of arsenic contaminants in water bodies.

Keywords: density functional theory; infrared spectroscopy; inorganic arsenic acid adsorption; organic arsenic acid.