FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2896944717> ?p ?o ?g. }

• W2896944717 endingPage "106" @default.
• W2896944717 startingPage "95" @default.
• W2896944717 abstract "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 Å for TiC and ZrC respectively). Both supports can activate the molecule, with the biggest impact being on the BH2 fragment. On the other hand, the migration of hydrogen atoms on both supports is a thermodynamically favorable process. On the surface H prefers bonding to a C, which is in agreement with other studies for dissociative adsorption of H2 on metallic carbides. Nevertheless, we show that the hydrogen molecule readily forms when both atoms sit on the transition metal of the surface. On the basis of this theoretical study, both supports are proposed as potential catalysts for the dehydrogenation of ammonia–borane." @default.
• W2896944717 created "2018-10-26" @default.
• W2896944717 creator A5023829188 @default.
• W2896944717 creator A5036031701 @default.
• W2896944717 creator A5060040447 @default.
• W2896944717 creator A5070451298 @default.
• W2896944717 creator A5089818181 @default.
• W2896944717 date "2019-02-01" @default.
• W2896944717 modified "2023-10-18" @default.
• W2896944717 title "Theoretical analysis of the adsorption of ammonia–borane and their dehydrogenation products on the (001) surface of TiC and ZrC" @default.
• W2896944717 cites W1816801378 @default.
• W2896944717 cites W1966949133 @default.
• W2896944717 cites W1970127494 @default.
• W2896944717 cites W1973393032 @default.
• W2896944717 cites W1979544533 @default.
• W2896944717 cites W1981368803 @default.
• W2896944717 cites W1981503403 @default.
• W2896944717 cites W1983561535 @default.
• W2896944717 cites W1985571226 @default.
• W2896944717 cites W1989074295 @default.
• W2896944717 cites W1990304958 @default.
• W2896944717 cites W1991262398 @default.
• W2896944717 cites W1997612576 @default.
• W2896944717 cites W2001974479 @default.
• W2896944717 cites W2003135537 @default.
• W2896944717 cites W2003235513 @default.
• W2896944717 cites W2003753041 @default.
• W2896944717 cites W2006406470 @default.
• W2896944717 cites W2006622188 @default.
• W2896944717 cites W2007395042 @default.
• W2896944717 cites W2007470999 @default.
• W2896944717 cites W2007886167 @default.
• W2896944717 cites W2011172376 @default.
• W2896944717 cites W2011865052 @default.
• W2896944717 cites W2021233563 @default.
• W2896944717 cites W2023291386 @default.
• W2896944717 cites W2023340293 @default.
• W2896944717 cites W2027906166 @default.
• W2896944717 cites W2031162468 @default.
• W2896944717 cites W2031681137 @default.
• W2896944717 cites W2032917059 @default.
• W2896944717 cites W2036113194 @default.
• W2896944717 cites W2041646733 @default.
• W2896944717 cites W2042141297 @default.
• W2896944717 cites W2044591029 @default.
• W2896944717 cites W2048555206 @default.
• W2896944717 cites W2052575202 @default.
• W2896944717 cites W2055393736 @default.
• W2896944717 cites W2056625041 @default.
• W2896944717 cites W2062930697 @default.
• W2896944717 cites W2067267149 @default.
• W2896944717 cites W2069753483 @default.
• W2896944717 cites W2069886856 @default.
• W2896944717 cites W2075975251 @default.
• W2896944717 cites W2078283155 @default.
• W2896944717 cites W2079105963 @default.
• W2896944717 cites W2079621125 @default.
• W2896944717 cites W2080702246 @default.
• W2896944717 cites W2083222334 @default.
• W2896944717 cites W2087698390 @default.
• W2896944717 cites W2088268969 @default.
• W2896944717 cites W2088666564 @default.
• W2896944717 cites W2093914988 @default.
• W2896944717 cites W2094233935 @default.
• W2896944717 cites W2094855548 @default.
• W2896944717 cites W2110447842 @default.
• W2896944717 cites W2122526134 @default.
• W2896944717 cites W2128169891 @default.
• W2896944717 cites W2145973667 @default.
• W2896944717 cites W2151101868 @default.
• W2896944717 cites W2162393583 @default.
• W2896944717 cites W2170212824 @default.
• W2896944717 cites W2190534872 @default.
• W2896944717 cites W2231840775 @default.
• W2896944717 cites W2313995062 @default.
• W2896944717 cites W2316938699 @default.
• W2896944717 cites W2319243482 @default.
• W2896944717 cites W2322599869 @default.
• W2896944717 cites W2333825739 @default.
• W2896944717 cites W2344678304 @default.
• W2896944717 cites W2418009181 @default.
• W2896944717 cites W2470542560 @default.
• W2896944717 cites W2734196737 @default.
• W2896944717 cites W2738763372 @default.
• W2896944717 cites W2788296834 @default.
• W2896944717 cites W2883856669 @default.
• W2896944717 cites W2994746008 @default.
• W2896944717 cites W3101864066 @default.
• W2896944717 cites W4242906465 @default.
• W2896944717 cites W4253241035 @default.
• W2896944717 doi "https://doi.org/10.1016/j.susc.2018.10.016" @default.
• W2896944717 hasPublicationYear "2019" @default.
• W2896944717 type Work @default.
• W2896944717 sameAs 2896944717 @default.
• W2896944717 citedByCount "7" @default.
• W2896944717 countsByYear W28969447172020 @default.
• W2896944717 countsByYear W28969447172021 @default.
• W2896944717 countsByYear W28969447172022 @default.

• next