A First-Principles Investigation of Boron Nitride Nanotube (BNNT) in Gas Sensing Application

This paper has investigated the adsorption effect of boron nitride nanotube (BNNT) for CO, CO
₂
, NO, NO
₂
, NH
₃
and H
₂
molecules based on the first-principle calculations. The potential application of BNNT as highly sensitive gas sensor for CO
₂
, NO, NO
₂
and NH
₃
molecules has also been demonstrated. CO
₂
, NO, NO
₂
and NH
₃
molecules chemically adsorb on BNNT with large adsorption energies due to strong chemical bonds. While CO and H
₂
molecules adsorb weakly on BNNT with lower adsorption energy. The NO
₂
, NH
₃
, and H
₂
molecules are found to donate charge to BNNTs, while CO, CO
₂
and NO molecules accept charge in the case of BNNTs. In addition, these calculations show that recovery time increases with the adsorption energy, but decreases with the increase of temperature.