Combustion of fossil fuels generates nitrogen oxides (NOx), a combination of nitric oxide (NO) and nitrogen dioxide (NO2), which have given harmful impact on human health and the environment. NOx is converted to nitrate particulates in the atmosphere. and these make up a large proportion of the fine particle pollution. To remove these contaminants to comply with the strict environmental emission standards, selective catalytic reduction (SCR) using ammonia at 300-500<sup>o</sup>C is currently widely used. The problems of catalyst poisoning by fly ash rich in arsenic or alkali, disposal of spent toxic catalysts, and the effects of ammonia by-products on plant components downstream, created needs for better systems. Here we presents a alternative method of using metal complexes for absorbing NO at a certain oxidation state and removing it at a different oxidation state using electrochemical methods. To develop a better catalyst for the above role, we calculated interaction energies between NO and various metal complexes using density functional theory study.

Interaction energies between NO and various metal complexes: Density functional theory study

Fall 2022 abstracts, posters, and presentations will launch in mid-September.

ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.