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First-principles density functional theory (DFT) is employed to investigate the interactions of CO2 gas molecules with pristine and lithium-functionalized germanene. It is discovered that although a single CO2 molecule is weakly physisorbed…
Crystalline CaF2 is drawing huge attentions due to its great potential of being the gate dielectric of two-dimensional (2D) material MOSFETs. It is deemed to be much superior than boron nitride and traditional SiO2 because of its larger…
Zn-air battery (ZAB) has distinguished itself as new generation of energy storage device due to the high theoretical energy density and its performance relies on the oxygen reduction reaction (ORR) performance of the cathode catalysts.…
In this work we perform an ab-initio study of an ideal two-dimensional sample of 4He atoms, a model for 4He films adsorbed on several kinds of substrates. Starting from a realistic hamiltonian we face the microscopic study of the excitation…
Spectra of the z_em = 3.268 quasar PKS 2126-158 have been obtained in the range lambda lambda 4300-6620 A with a resolution R = 27000 and an average signal-to-noise ratio s/n = 25 per resolution element. The list of the identified…
The design of catalysts with desired chemical and thermal properties is viewed as a grand challenge for scientists and engineers. For operation at high temperatures, stability against structural transformations is a key requirement.…
Two-dimensional (2D) materials have received considerable attention as possible electrodes in Li-ion batteries (LIBs), although a deeper understanding of the Li adsorption behavior as well as broad screening of the materials space is still…
Predictive-quality computational modeling of heterogeneously catalyzed reactions has emerged as an important tool for the analysis and assessment of activity and activity trends. In contrast, more subtle selectivities and selectivity trends…
While the small sticking coefficient for molecular hydrogen on the Si(001) surface apparently requires a large energy barrier of adsorption, no such barrier is observed in desorption experiments. We have calculated the potential-energy…
Due to the presence of strong static correlation effects and noncovalent interactions, accurate prediction of the electronic and hydrogen storage properties of Li-adsorbed acenes with n linearly fused benzene rings (n = 3 - 8) has been very…
Pseudocapacitors have been experimentally studied for many years in electric energy storage. However, first principles understanding of the pseudocapacitive behavior is still not satisfactory due to the complexity involved in modeling…
Astrophysical S-factors of radiative capture reactions on light nuclei have been calculated in a two-cluster potential model, taking into account the separation of orbital states by the use of Young schemes. The local two-body potentials…
In this paper, we present a new implementation of the Multicomponent Potential Theory of Adsorption model. The proposed interpretation establishes a clear cut between parameters that depends on the adsorbent from those depending on the…
We investigate the static and dynamic behaviors of a Br adlayer electrochemically deposited onto single-crystal Ag(100) using an off-lattice model of the adlayer. Unlike previous studies using a lattice-gas model, the off-lattice model…
The heat capacity of the solid Kr-CD4 (13% CD4) solution has been investigated. It is shown that the temperature dependence of the heat capacity Crot of the rotational subsystem in this solution is radically different from the corresponding…
The role of catalyst support and regioselectivity of molecular adsorption on a metal oxide surface is investigated for the NO reduction on a Cu/{\gamma}-alumina heterogeneous catalyst. For the solid surface, computational models of the…
Monte-Carlo simulation technique has been used to investigate the effect of temperature and adsorbed gases on the composition profile of unsupported Pt-Rh nanocatalysts. For a 2406 atom fcc cubo-octahedral Pt$_{\rm{}50}$Rh$_{\rm{}50}$…
In this work, we have studied the hydrogen adsorption-desorption properties and storage capacities of Li functionalized [2,2,2]paracyclophane (PCP222) using dispersion-corrected density functional theory and molecular dynamic simulation.…
Muon catalyzed fusion in deuterium has traditionally been studied in gaseous and liquid targets. The TRIUMF solid-hydrogen-layer target system has been used to study the fusion reaction rates in the solid phase of D_2 at a target…
DFT calculation of various atomic species on graphene sheet is investigated as prototypes for formation of nano-structures on carbon nanotube (CNT) wall. We investigate computationally adsorption energies and adsorption sites on graphene…