First-principles quantum dynamical theory for the dissociative chemisorption of H2O on rigid Cu(111)

Supplementary Information A seven-dimensional quantum dynamics study of the dissociative chemisorption of H2O on Cu(111): Effects of azimuthal angles and azimuthal angle-averaging

A seven-dimensional quantum dynamics study of the dissociative chemisorption of H2O on Cu(111): effects of azimuthal angles and azimuthal angle-averaging

We report the first seven-dimensional quantum dynamics study for the dissociative chemisorption of H2O on Cu(111) using the time-dependent wave-packet approach, based on an accurate nine-dimensional potential energy surface (PES), which is newly developed by neural network fitting to 80 000 density functional theory points. This seven-dimensional quantum model allows the examination of the infl...

A First-Principles Study on Interaction between Carbon Nanotubes (10,10) and Gallates Derivatives as Vehicles for Drug Delivery

First principles calculations were carried out for investigation the novel 7-hydroxycoumarinyl gallates derivatives in gas and liquid phases using density functional theory (DFT) method. Computational chemistry simulations were carried out to compare calculated quantum chemical parameters for gallates derivatives. All calculations were performed using DMol3 code which is based on DFT. The Doubl...

Six-Dimensional Quantum Dynamics of Dissociative Chemisorption

Six-dimensional quantum dynamics calculations are now possible for fully activated dissociative chemisorption of H 2. We present results for the reaction of (y ­ 0, j ­ 0) 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 b...

Microcanonical transition state theory for activated gas-surface reaction dynamics: application to H2/CU(111) with rotation as a spectator.

A microcanonical unimolecular rate theory (MURT) model incorporating quantized surface vibrations and Rice-Ramsperger-Kassel-Marcus rate constants is applied to a benchmark system for gas-surface reaction dynamics, the activated dissociative chemisorption and associative desorption of hydrogen on Cu(111). Both molecular translation parallel to the surface and rotation are treated as spectator d...