The interaction of CO with the Ru(0001)(131)H surface has been studied by density functional theory ~DFT! periodic calculations and molecular beam techniques. The hydrogen (131) phase induces an activation barrier for CO adsorption with a minimum barrier height of 25 kJ mol. The barrier originates from the initial repulsive interaction between the CO-4s and the Ru-d3z2-r2 orbitals. Coadsorbed H...

In the smelting of aluminium, HF fumes are produced that are subsequently trapped by absorption onto alumina. The factors that affect the adsorption capacity of alumina have been studied previously and are weU established, but the mechanism by which HF adsorbs onto the alumina surface is not well understood. In this study, x-ray photoelectron spectroscopy (XPS) was used to investigate the natur...

See Table 4, main manuscript. The results of periodic calculations with high loadings (n=16×8=128) were compared with the previous calculation (periodic, n=16), and with a calculation without periodic boundary conditions (cluster, n=16), in order to test the dependence of the PM6 results with the model employed (Table S2). From the values reported in Table S2 it can be observed the total simila...

Hydrogen desorption and adsorption properties of the fullerene materials C60 , C70, and fullerite ~a mixture of C60 and C70) were measured volumetrically using a Sievert’s apparatus. Over several cycles of isotherm measurements at 77 K, the hydrogen storage capacities of one of the fullerite samples increased from an initial value of 0.4 wt % for the first cycle to a capacity of 4.4 wt % for th...

Quantum Monte Carlo calculations with the diffusion Monte Carlo (DMC) method have been used to compute the binding energy curves of hydrogen on benzene, coronene, and graphene. The DMC results on benzene agree with both Møller-Plessett second order perturbation theory (MP2) and coupled cluster with singles, doubles, and perturbative triples [CCSD(T)] calculations, giving an adsorption energy of...

There is no consensus as yet to account for the significant presence of water on the terrestrial planets, but suggested sources include direct hydrogen adsorption from the parent molecular cloud after the planets' formation, and delivery of hydrous material via comets or asteroids external to the zone of the terrestrial planets. Alternatively, a more recent idea is that water may have directly ...

The adsorption of propylene on clean and hydrogen-covered Pd(1 1 1) has been studied by using temperatureprogrammed desorption (TPD) and reflection-absorption infrared spectroscopy. Propylene adsorbs in a di-r configuration on clean Pd(1 1 1). At high exposures, it forms second and subsequent layers. Upon heating, propylene desorbs molecularly at 200 and 280 K and, in contrast to ethylene adsor...

The adsorption of hydrogen-bonded and stacked nucleobase pairs on the hexagonal boron nitride (h-BN) surface was studied by density functional theory and molecular dynamics methods. Eight types of nucleobase pairs (i.e., GG, AA, TT, CC, UU, AT, GC, and AU) were chosen as the adsorbates. The adsorption configurations, interaction energies, and electronic properties of the nucleobase pair on the ...

The adsorption behavior of p-aminobenzoic acid and o-aminobenzoic acid onto the different polymeric adsorbents was systematically investigated as a function of the solution concentration and temperature. Experimental results indicated that the equilibrium adsorption data of the four polymeric adsorbents fitted well in the Freundlich isotherm. The adsorption capacity of multi-functional polymeri...

Two novel polymers (NJ-1 and NJ-2) were synthesized by chemically modified a hypercrosslinked polymer NJ-0 with dimethylamine and trimethylamine, respectively. The comparison of the adsorption properties of the three polymers toward phenol, resorcin and phloroglucin was made. The study focused on the static equilibrium adsorption behaviors and the adsorption thermodynamics. Freundlich equation ...