Mercury oxidation during coal combustion by injection of vanadium pentoxide (V2O5)

Vanadium pentoxide (V2O5): A van der Waals density functional study

Density Functional Theory (DFT) is one of the most reliable and widespread methods for the study of structure and electronic properties of materials through computers. The theory is exact in principle but for practical purposes an approximation for the exchange-correlation energy a small but crucial part of the total energy must be used. The most widely used approximations go under the name of ...

Mercury from Coal Combustion

A 1997 study in Minnesota indicated a relationship between mercury deposition trends and regional coal combustion (as well as other possible sources) spanning a period of two centuries (Engstrom and Swain 1997). Sediment core sampling from rural lakes in eastern Minnesota indicated a growth in mercury deposited from the air since the first half of the 1800s, with the amount peaking in the 1960s...

Theoretically predicted rate constants for mercury oxidation by hydrogen chloride in coal combustion flue gases.

In this work, theoretical rate constants are estimated for mercury oxidation reactions by hydrogen chloride that may occur in the flue gases of coal combustion. Rate constants are calculated using transition state theory at the quadratic configuration interaction (QCI) level of theory with single and double excitations, and are compared to results obtained from density functional theory, both i...

Homogeneous oxidation of mercury during combustion: A comparison between combustion in air and oxy-combustion

Since oxy-combustion is a relatively new technology, many problems associated with the behavior of coal in this novel combustion process still need to be solved. In particular, there is a lack of knowledge regarding the behavior of toxic trace elements, and there is a need to determine whether trace element distribution among the by-products and emissions to the environment, is comparable with ...

Vanadium Pentoxide and Other Inorganic Vanadium Compounds