An overview for DFT application on arsenic behavior in coal-fired power plants

•DFT application on arsenic behavior in coal-fired power plants.•Mechanisms of arsenic behavior in a typical pulverized coal combustion system and related equipment.•Current gaseous arsenic capture technologies using sorbents.•An outlook on DFT application on arsenic behavior in power units. Arsenic is one of the World Health Organization’s 10 chemicals of major public concern. Coal-fired power is the major anthropogenic source for arsenic emission, and will remains a major contributor to energy production worldwide in the foreseeable future. In combination with experiments, quantum chemistry offers a profound overview of arsenic behavior and possess a predicted effect for arsenic emission. This work summarizes the application of density functional theory (DFT) on arsenic behavior in coal-fired power plants, and is divided into two parts: (1) Mechanisms of arsenic behavior in a typical pulverized coal combustion system and related equipment, with the aim of enhancing cooperative control of arsenic emission from existing equipment in power units. Given that trapping gaseous arsenic species on large particles using sorbent is an effective method to suppress the arsenic emission, part (2) introduces the current gaseous arsenic capture technologies using sorbents, and summarizes information on arsenic adsorption for typical sorbents including Ca, Fe and Al-based materials. Finally, the paper provides an outlook on DFT application on arsenic behavior in power units to guide the development of new cost-effective approaches for reducing the arsenic emission.