Six-Dimensional Quantum Dynamics of Dissociative Chemisorption of ( v=0 , j=0 ) H2 on Cu(100)
Year: 1997
Type: article
Abstract: Six-dimensional quantum dynamics calculations are now possible for fully activated dissociative chemisorption of ${\mathrm{H}}_{2}$. We present results for the reaction of ( $v\phantom{\rule{0ex}{0ex}}=\phantom{\rule{0ex}{0ex}}0$, $j\phantom{\rule{0ex}{0ex}}=\phantom{\rule{0ex}{0ex}}0$) ${\mathrm{H}}_{2}$ on Cu(100). The potential energy surface was taken from density functional theory (DFT), using the generalized gradient approximation. Comparison to experiment suggests that, on average, the DFT method overestimates the barriers to dissociation by 0.18 eV for ${H}_{2}+\mathrm{Cu}(100)$.
Source: Physical Review Letters
Authors: G. J. Kroes, E. J. Baerends, R. C. Mowrey
Language: Latvian
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: bronze
OpenAlex ID: W2041650488