相关论文: Effect of the benzyl groups on the binding of H2 b…

The capacity of Ti-capped sp carbon atomic chains for use as hydrogen storage media is studied using first-principles density functional theory. The Ti atom is strongly attached at one end of the carbon chains via d-p hybridization, forming…

In this work, using theoretical calculations within the framework of the density functional theory, taking into account the dispersive VDW interaction, the processes of adsorption and interaction of a water molecule with a TiO2 surface in…

In this work, we studied the hydrogen adsorption-desorption properties and storage capacities of Ti functionalized [2,2,2]paracyclophane (PCP222) using density functional theory and molecular dynamic simulation. The Ti atom was bonded…

Titanium borates show promissing hydrogen storage characteristics. Structural relaxation around individual hydrogen atoms and the binding energies are studied by means of the density functional theory methods for a number of hydrogenated…

The behaviors of hydrogen (H) in MAX phase material Ti3SiC2 have been investigated using first-principles method. We show that a single H atom prefers to stay 1.01 {\AA} down of the Si vacancy with solution energy of about -4.07 eV,…

Hydrogen trapping ability of various metal - ethylene complexes has been studied at the B3LYP and MP2 level of theory using the 6-311+G(d,p) basis set. Different global and local reactivity descriptors and the associated electronic…

Recently, we have predicted [Phys. Rev. Lett. 97, 226102 (2006)] that a single ethylene molecule can form stable complexes with light transition metals (TM) such as Ti and the resulting TMn-ethylene complex can absorb up to ~12 and 14 wt %…

Molecular hydrogen (H2) absorption features observed in the line-of-sight to Q2348-011 at redshift zabs = 2.426 are analysed for the purpose of detecting a possible variation of the proton-to-electron mass ratio mu=mp/me. By its structure…

Using density functional theory (DFT) calculations, we investigated the adsorption of CO2 molecules on 3d transition metal (TM)-benzene complexes. Our calculations show that the maximum number of CO2 molecules adsorbable on Sc or Ti atoms…

The presence of small hematite (Fe2O3) clusters at low coverage on titanium dioxide (TiO2) surface has been observed to enhance photocatalytic activity, while excess loading of hematite is detrimental. We conduct a comprehensive density…

The urgent need to mitigate rising atmospheric CO2 levels motivates the search for stable, efficient, and tunable adsorbent materials. In this study, we employ first-principles density functional theory to investigate the adsorption of CO2…

Active sites of molybdenum and tungsten enzymes, particularly mononuclear tungsten formate dehydrogenase (FDH) have been theoretically investigated towards their interaction with CO2. Obvious {\pi} interaction has been found between the 2e…

Adsorption of CO$_2$ on a semiconductor surface is a prerequisite for its photocatalytic reduction. Owing to superior photocorrosion resistance, nontoxicity and suitable band edge positions, TiO$_2$ is considered to be the most efficient…

For ethylene carbonate on the (100) surface of lithium, we calculate the adsorption energy in two binding motifs as well as the barrier height for a ring-opening decomposition reaction. We validate a scheme for producing results in the…

High-Tc superconductivity with possible $T_{c}\approx 80K$ has been reported in the single crystal of $\text{La}_{3}\text{Ni}_{2}\text{O}_{7}$ under high pressure. Based on the electronic structure given from the density functional theory…

We have studied a spectrum of Q0122+0338 (z = 1.202) obtained by the FOS on board HST. We present the analysis of three associated absorption systems at z = 1.207, 1.199 and 1.166. The most complex of these at z = 1.207 shows strong…

Using the pseudopotential density functional method, we find that a Be atom on a nanostructure with H2 molecules forms a Be-dihydrogen complex through the hybridization of the Be s or p orbits with the H2 sigma orbits and the binding energy…

In this letter we report the first room temperature gravimetric measurements of hydrogen absorption in nanoscale titanium-benzene complexes formed by laser ablation in a benzene atmosphere in a UHV chamber. We are able to obtain a 6% by…

Using the pseudopotential density functional method as well as equilibrium thermodynamic functions, we explore the process of releasing H2 molecules adsorbed on a transition metal atom caused by the hydrogen-ammonia partial pressure…

This paper presents a detailed study of the hydrogen adsorption properties of small silicon-lithium binary nanoclusters. The stabilities of H2 adsorbed binary clusters are assured by maximum hardness and minimum electrophilicity principle.…