Related papers: CO$_2$ Dissociative Sticking on Cu(110)
Oxygen molecule adsorptions on a Pu (100) surface have been studied in detail, using the generalized gradient approximation to density functional theory. Dissociative adsorption with a layer by layer alternate spin arrangement of the…
Ceria (CeO2) is a promising catalyst for the reduction of carbon dioxide (CO2) to liquid fuels and commodity chemicals, in part because of its high oxygen storage capacity, yet the fundamentals of CO2 adsorption and initial activation on…
Water dissociation represents one of the most important reactions in catalysis, essential to the surface and nano sciences [e.g., Hass et al., Science, 1998, 282, 265-268; Brown et al., Science 2001, 294, 67-69; Bikondoa et al., Nature…
Observations of CO+ suggest column densities on the order 10^12 cm^-2 that can not be reproduced by many chemical models. CO+ is more likely to be destroyed than excited in collisions with hydrogen. An anomalous excitation mechanism may…
We have studied the nature of excitons in the transition metal dichalcogenide alloy Mo0.6W0.4 S2, compared to pure MoS2 and WS2 grown by atomic layer deposition (ALD). For this, optical absorption/transmission spectroscopy and…
Non-thermal desorption of inter- and circum-stellar ice mantles on dust grains, in particular ultraviolet photon-induced desorption, has gained importance in recent years. These processes may account for the observed gas phase abundances of…
A practical method for finding free energy barriers for transitions in high-dimensional classical and quantum systems is presented and used to calculate the dissociative sticking probability of H2 on a metal surface within transition state…
The measured low initial sticking probability of oxygen molecules at the Al(111) surface that had puzzled the field for many years was recently explained in a non-adiabatic picture invoking spin-selection rules [J. Behler et al., Phys. Rev.…
The direct study of molecular gas in inner protoplanetary disks is complicated by uncertainties in the spatial distribution of the gas, the time-variability of the source, and the comparison of observations across a wide range of…
Adsorption of the molecule CO on metallic surfaces is an important unsolved problem in Kohn-Sham density functional theory (KS-DFT). We present a detailed study of carbon monoxide adsorption on fcc (111) surfaces of 3d, 4d and 5d metals…
The ability of primordial gas to cool in proto-galactic haloes exposed to Lyman-Werner (LW) radiation is critically dependent on the self-shielding of H_2. We perform radiative transfer calculations of LW line photons, post-processing…
In order to improve our understanding of the kinetics of the cometary coma, theoretical studies of the major reactive collisions in these environments are needed. Deep in the collisional coma, inelastic collisions between thermal electrons…
A model is presented for two-dimensional superconductivity at semiconductor-on-metal interfaces mediated by Coulomb interactions between electronically-active interface charges in the semiconductor and screening charges in the metal. The…
The adsorption and dissociation of isolated water molecule on Zr(0001) surface are theoretically investigated for the first time by using density-functional theory calculations. Two kinds of adsorption configurations with almost the same…
Continued scaling into the sub 7 nm regime exacerbates quantum limited resistivity in Cu interconnects. We evaluated layered PdCoO2 and explicitly benchmarked it against Cu to identify mechanisms that maintain conductivity under…
CO$_2$ capture using carbon-based materials, particularly graphene and graphene-like materials, is a promising strategy to deal with CO$_2$ emissions. However, significant gaps remain in our understanding of the molecular-level interaction…
Using ab-initio calculations within the framework of Density Functional Theory (DFT), atomic structures and electronic properties of MoS2/HfO2 interface are investigated. The impact of interfacial oxygen concentration on the MoS2/HfO2…
The interaction of hydrogen with many transition metal surfaces is characterized by a coexistence of activated with non-activated paths to adsorption with a broad distribution of barrier heights. By performing six-dimensional quantum…
CO$_2$ dissociation stimulated by vibrational excitation in non-equilibrium discharges has drawn lots of attention. Ns-discharges are known for their highly non-equilibrium conditions. It is therefore of interest to investigate the CO$_2$…
In this paper we use density-functional theory calculations to analyze both the stability and diffusion of Cu adatoms near and on the H-passivated Si(001) surface. Two different Cu sources are considered: depositing Cu from vacuum, and…