Birabar Ranjit Kumar Nanda

Adsorption and functional transformation of 2,4,6-trinitrotoluene (TNT) are highly desirable to create a safer environment. Using first principles electronic structure calculations and MD simulations, we have examined the adsorption and catalytic conversion of TNT on the rutile(r) TiO2 (110) surface. TNT is found to remain adsorbed in its molecular form on the pristine r-(110) surface; however, the presence of water and oxygen results in a degradation of TNT to 2,4,6-trinitrobenzoic acid and trinitrobenzaldehyde, while for the latter slightly lower energy barrier is required. Furthermore, the TNT adsorption is dependent on the vacancy concentration. The molecule remains adsorbed on single vacancy reduced surface, while in the presence of double vacancy, the nitro group forms a bond either with the vacant oxygen site or at the five-fold coordinated Ti-site.