相关论文: Coverage Dependent H$_2$ Desorption Energy: a Quan…
To interpret H_2 quasar absorption line observations in Damped Ly-alpha clouds (DLAs), we model the H_2 spatial distribution within a DLA. Based on numerical simulations of disk structures with parameters similar to those derived for such…
The infrared range optical absorption mechanism of Carbon-Copper composite thin layer coated on the Diamond-Like Carbon (DLC) buffer layer has been investigated. By consideration of weak interactions between copper nanoparticles in their…
Relaxed atomic geometries and chemisorption energies have been calculated for the dissociative adsorption of molecular hydrogen on vicinal Si(001) surfaces. We employ density-functional theory, together with a pseudopotential for Si, and…
First-principles calculations based on density functional theory and the pseudopotential method have been used to investigate the energetics of H$_2$O adsorption on the (110) surface of TiO$_2$ and SnO$_2$. Full relaxation of all atomic…
Recent laboratory measurements have confirmed that chemical desorption (desorption of products due to exothermic surface reactions) can be an efficient process. The impact of including this process into gas-grain chemical models entirely…
We demonstrate that variations in molecular chemisorption energy on different metals, different surface terminations, and different strain conditions can be accounted for by orbital-specific changes in the substrate electronic structure.…
We show, with both experiment and theory, that adsorption of $CO_2$ is sensitive to charge on a capturing model carbonaceous surface. In the experiment we dope superfluid helium droplets with $C_{60}$ and $CO_2$ and expose them to ionising…
In this work we investigate the dissociation of CO$_2$ on Cu(110) by performing density functional theory calculations using the vdW-DF2 exchange-correlation functional, with a potential energy surface parameterized using artificial neural…
Hydrogen is a promising element for applications in new energy sources like fuel cells. One key issue for such applications is storing hydrogen. And, to improve storage capacity, understanding the interaction mechanism between hydrogen and…
Three different clusters, Si_9H_12, Si_15H_16, and Si_21H_20, are used in density-functional theory calculations in conjunction with ab initio pseudopotentials to study how the energetics of H_2 dissociativ e adsorption on and associative…
In this work, we study a Dark Energy (DE) energy density model which depends on the Hubble parameter squared $H^2$ and on its first, second and third time derivatives $\dot{H}$, $\ddot{H}$ and $\dddot{H}$. Considering a scale factor $a$…
The energy to desorb atomic oxygen from an interstellar dust grain surface, $E_{\rm des}$, is an important controlling parameter in gas-grain models; its value impacts the temperature range over which oxygen resides on a dust grain.…
We present a model for Desorption Induce by (Multiple) Electronic Transitions (DIET/DIMET) based on potential energy surfaces calculated with the Delta Self-Consistent Field extension of Density Functional Theory. We calculate potential…
The variation of the work function upon carbon adsorption on the reconstructed Au(110) surface is measured experimentally and compared to density functional calculations. The adsorption dynamics is simulated with ab-initio molecular…
Water is usually the main component of ice mantles, which cover the cores of dust grains in cold portions of dense interstellar clouds. When molecular hydrogen is adsorbed onto an icy mantle through physisorption, a common assumption in…
Unraveling the adsorption mechanism and thermodynamics of O$_2$ and H$_2$O on uranium dioxide surfaces is critical for the nuclear fuel storage and uranium corrosion. Based on the first-principles DFT+U-D3 calculations, we carefully test…
Using state-of-the-art ab initio interaction-induced dipole and potential-energy surfaces for hydrogen-helium (H2-He) pairs, we compute the rototranslational collision-induced absorption coefficient at 40-400 K for frequencies covering…
Diamond and diamond-like carbon (DLC) coatings are widely employed for their exceptional mechanical, thermal and chemical properties, but their industrial application is often limited by weak adhesion to metallic substrates. In this work,…
Nonthermal desorption of molecules from icy grain surfaces is required to explain molecular line observations in the cold gas of star-forming regions. Chemical desorption is one of the nonthermal desorption processes and is driven by the…
The adsorption of volatile molecules onto dust grain surfaces fundamentally influences dust-related processes, including condensation of gas-phase molecules, dust coagulation, and planet formation in protoplanetary disks. Using advanced…