dc.creator | Echeverri, Andrea | |
dc.creator | Cárdenas, Carlos | |
dc.creator | Calatayud, Monica | |
dc.creator | Hadad, Cacier Zilahy | |
dc.creator | Gomez, Tatiana | |
dc.date.accessioned | 2019-10-11T17:31:18Z | |
dc.date.available | 2019-10-11T17:31:18Z | |
dc.date.created | 2019-10-11T17:31:18Z | |
dc.date.issued | 2019 | |
dc.identifier | Surface Science, Volumen 680, | |
dc.identifier | 00396028 | |
dc.identifier | 10.1016/j.susc.2018.10.016 | |
dc.identifier | https://repositorio.uchile.cl/handle/2250/171350 | |
dc.description.abstract | © 2018 Elsevier B.V.The adsorption of ammonia–borane (AB) over the (001) surface of TiC and ZrC, has been studied systematically by means of periodic-boundary density functional calculations using slab models. We present evidence that a surface with an appreciable degree of polarity such as those used in this research, can simultaneously activate the N-H and B-H bonds of the AB molecule and its dimer AB-AB. The molecule is highly activated by both supports, and the N-H and B-H bonds are stretched long enough to release one or two hydrogens. Additionally, the bond distance B-N is shortened by 0.04 and 0.06 Å by TiC and ZrC supports respectively, which results in the strengthening of the bond, what seems convenient to avoid unwanted by-products (NH3, BH3, etc.). A systematic study for the adsorption of BH2NH2, which is isoelectronic with ethylene, was also done. The adsorption leads to a major elongation of the B-N bond with respect to the calculated value in the gas phase (0.17 and 0.18 | |
dc.language | en | |
dc.publisher | Elsevier B.V. | |
dc.rights | http://creativecommons.org/licenses/by-nc-nd/3.0/cl/ | |
dc.rights | Attribution-NonCommercial-NoDerivs 3.0 Chile | |
dc.source | Surface Science | |
dc.subject | Condensed Matter Physics | |
dc.subject | Surfaces and Interfaces | |
dc.subject | Surfaces, Coatings and Films | |
dc.subject | Materials Chemistry | |
dc.title | Theoretical analysis of the adsorption of ammonia–borane and their dehydrogenation products on the (001) surface of TiC and ZrC | |
dc.type | Artículos de revistas | |