Adsorption and desulfurization reaction mechanism of thiophene and its hydrogenated derivatives over NbC(001) and NbN(001): an ab initio DFT study

• DOI: 10.1039/c4cy00306c
• Publication Date: 2014-04-15T09:05:47Z
• Authors: Eugenio Furtado d...; Teodorico C. Ramalho; Carlos Alberto Ch...; Ricardo Bicca de ...
• Keywords: NEB studies; Hydrodesulfurization (HDS); Thiophene; hydrogenation (HYD); 7. Clean energy; 01 natural sciences; Nudged elastic band; 0104 chemical sciences

Herein, we present periodic DFT-based calculations on the thiophene and its H-derivatives adsorption and reaction pathways over niobium carbide and nitride cubic face-centered (001) surfaces.