Dissociative adsorption dynamics of nitrogen on a Fe(111) surface
نویسندگان
چکیده
منابع مشابه
Dissociative and non-dissociative adsorption dynamics of N2 on Fe(110).
We study the adsorption dynamics of N(2) on the Fe(110) surface. Classical molecular dynamics calculations are performed on top of a six-dimensional potential energy surface calculated within density functional theory. Our results show that N(2) dissociation on this surface is a highly activated process that takes place along a very narrow reaction path with an energy barrier of around 1.1 eV, ...
متن کاملDynamics of dissociative adsorption of hydrogen on a CO-precovered Ru(0001) surface: a comparison of theoretical and experimental results.
We have studied hydrogen dissociation on a CO-precovered Ru(0001) surface, by means of six-dimensional (6D) quasi-classical and quantum dynamics. The 6D potential energy surface has been built by applying a modified Shepard interpolation method to a set of density functional theory (DFT) data, for a coverage of 1/3 monolayer CO. We compared our theoretical results to the experimental ones obtai...
متن کاملDissociative Adsorption: A Solvable Model
A model of “hot”-dimer deposition in one dimension, introduced by Pereyra and Albano, is modified to have an unbounded dissociation range. The resulting dynamical equations are solved exactly. A related k-mer dissociation model is also introduced and its solution obtained as a quadrature. PACS numbers: 68.10.Jy and 82.65.-i Recent experimental studies [1] reported deposition processes in which ...
متن کاملDissociative adsorption of guanine on Ge(100).
Adsorption of guanine on Ge(100) was investigated using scanning tunneling microscopy (STM) and density functional theory (DFT) calculations. Guanine appears dark in STM images, indicating that its adsorption occurs through N-H dissociation. DFT calculations revealed that "N(1)-H dissociation through an O dative bonded structure" is the most favorable configuration.
متن کاملInfluence of molecular vibrations on dissociative adsorption
The influence of molecular vibrations on dissociative adsorption is studied by six-dimensional quantum dynamical calculations. For the system H2 at Pd (100), which possesses non-activated pathways, it is shown that large vibrational effects exist and that they are not due to a strongly curved reaction path and a late dissociation-hindering minimum barrier, as was previously assumed. Instead, th...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Chemistry Chemical Physics
سال: 2017
ISSN: 1463-9076,1463-9084
DOI: 10.1039/c7cp03701e