caa a22 4500 606182276 CHVBK 20210128100815.0 cr unu---uuuuu 210128e20150301xx s 000 0 eng 10.1007/s10876-015-0849-y doi (NATIONALLICENCE)springer-10.1007/s10876-015-0849-y Metal-Free Decomposition of Formic Acid on Pristine and Carbon-Doped Boron Nitride Fullerene: A DFT Study [Elektronische Daten] [Mehdi Esrafili, Roghaye Nurazar] The adsorption and decomposition of formic acid (HCOOH) on pristine and carbon doped B12N12 nanocage are investigated using density functional theory calculations. Both dehydration and dehydrogenation pathways of HCOOH are considered. Based on the present theoretical results, B11N12C nanocage can effectively decompose the HCOOH molecule with the C atom as an activation site, and the corresponding activation energy barriers for the dehydrogenation and dehydration are significantly lowered, compared with the undoped B12N12 case. The catalytic activity of the B11N12C for formic acid dehydrogenation is explored and the calculated barrier (28.2kcal/mol) of the reaction HCOO→CO2+H is lower than those on the traditional noble metals. Our results reveal that the low cost B11N12C can be used as an effective metal-free catalyst for HCOOH decomposition at ambient temperature. Springer Science+Business Media New York, 2015 B12N12 nanocage nationallicence C-doping nationallicence Formic acid nationallicence DFT nationallicence Dehydrogenation nationallicence Esrafili Mehdi Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, P.O. Box 5513864596, Maragheh, Iran aut Nurazar Roghaye Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, P.O. Box 5513864596, Maragheh, Iran aut Journal of Cluster Science Springer US; http://www.springer-ny.com 26/2(2015-03-01), 595-608 1040-7278 26:2<595 2015 26 10876 https://doi.org/10.1007/s10876-015-0849-y 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/s10876-015-0849-y text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Esrafili Mehdi Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, P.O. Box 5513864596, Maragheh, Iran aut NATIONALLICENCE 700 1- Nurazar Roghaye Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, P.O. Box 5513864596, Maragheh, Iran aut NATIONALLICENCE 773 0- Journal of Cluster Science Springer US; http://www.springer-ny.com 26/2(2015-03-01), 595-608 1040-7278 26:2<595 2015 26 10876