caa a22 4500 605512493 CHVBK 20210128100655.0 cr unu---uuuuu 210128e20150401xx s 000 0 eng 10.1007/s00894-015-2615-3 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2615-3 Theoretical study of formamide decomposition pathways over (6,0) silicon-carbide nanotube [Elektronische Daten] [Mehdi Esrafili, Mozhgan Ghanbari, Roghaye Nurazar, Parisa Nematollahi] In this study, we systematically identified possible reaction pathways for the catalytic decomposition of formamide (FM) on a (6,0) silicon-carbide nanotube surface by means of density functional theory. To gain insight into the catalytic activity of the surface, the interaction between the FM and SiCNT is analyzed by detailed electronic analysis such as adsorption energy, charge density difference and activation barrier. The energy barriers for the dehydrogenation, decarbonylation, and dehydration processes are found to be in the range of 0.2-49kcal. Our results indicate that dehydrogenation and decarbonylation pathways are possible routes to get gaseous HNCO, H2, NH3, and CO molecules. In contrast, the reaction of HCONH → CONH + H presents a large activation energy (about 49kcal mol-1) which makes the FM dehydration an unfavorable reaction. Moreover, the dehydrogenation appears to be particularly favorable at low temperatures. The theoretical insights gained in this study could be useful for designing and developing metal-free catalysts based on SiC nanostructures. Springer-Verlag Berlin Heidelberg, 2015 Activation energy nationallicence Decomposition nationallicence DFT nationallicence Formamide nationallicence SiCNT nationallicence Esrafili Mehdi Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, Maragheh, Iran aut Ghanbari Mozhgan Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, Maragheh, Iran aut Nurazar Roghaye Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, Maragheh, Iran aut Nematollahi Parisa Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, Maragheh, Iran aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/4(2015-04-01), 1-8 1610-2940 21:4<1 2015 21 894 https://doi.org/10.1007/s00894-015-2615-3 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2615-3 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Esrafili Mehdi Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, Maragheh, Iran aut NATIONALLICENCE 700 1- Ghanbari Mozhgan Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, Maragheh, Iran aut NATIONALLICENCE 700 1- Nurazar Roghaye Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, Maragheh, Iran aut NATIONALLICENCE 700 1- Nematollahi Parisa Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, Maragheh, Iran aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/4(2015-04-01), 1-8 1610-2940 21:4<1 2015 21 894