Research Article Open Access

A Computational Study of Adsorption of Noxious Gases on the Activated Carbon Surfaces

Abstract

Adsorption capacity of Activated Carbon (AC) for Ammonia (NH3), Nitric Oxide (NO), Carbon Monoxide (CO) and Iodine (I) molecules employing DFT is investigated. 2-ring, 3-ring, 6-ring and 9-ring carbon structures are used as adsorbent surfaces. These models are investigated by creation of defects on surfaces and functionalization with hydrogen. Planar and non-planar mode adsorption is considered. The planar-mode interactions have much higher adsorption energy and shorter connecting distances than non-planar mode adsorption. The adsorption properties dependent on the adsorption mode, surface size, hydrogenation and whether the system is perfect or defected. Defect produced at the central position of the surface helps to bind the adsorbent more strongly. However, the adsorption energy varies depending upon various factors and does not follow any consistent rule. The smaller sized structures are favorable for CO and NO capture. Conclusively, AC is promising material for adsorption of the noxious gases.

Akhtar Hussain*

To read the full article Download Full Article