Adsorption and desulfurization reaction mechanism of thiophene and its hydrogenated derivatives over NbC(001) and NbN(001): an ab initio DFT study-Reference-Cited by-同舟云学术

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

Published:2014 Issue:8 Volume:4 Page:2550-2563
ISSN:2044-4753
Container-title:Catal. Sci. Technol.
language:en
Short-container-title:Catal. Sci. Technol.

Author:

de Souza Eugenio Furtado¹²³⁴,Ramalho Teodorico C.⁵⁶⁷⁸⁹,Chagas Carlos Alberto¹¹⁰¹¹¹²¹³,de Alencastro Ricardo Bicca¹²³⁴

Affiliation:

1. Universidade Federal do Rio de Janeiro

2. Instituto de Química

3. PGQU Laboratorio de Modelagem Molecular-LABMMOL

4. Rio de Janeiro

5. Universidade Federal de Lavras

6. Departamento de Química

7. Campus Universitário

8. UFLA

9. Lavras, Brazil

10. Núcleo de Catálise

11. Programa de Engenharia Química

12. COPPE

13. Rio de Janeiro, Brazil

Abstract

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.

Publisher

Royal Society of Chemistry (RSC)

Subject

Catalysis

Link

http://pubs.rsc.org/en/content/articlepdf/2014/CY/C4CY00306C

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