A DFT investigation of the adsorption of methyl on Rh(111)

Ab initio molecular dynamics simulation of structural transformation in zinc blende GaN under high pressure

“…The electron-ion interactions were described by normconserving Troullier-Martins [28] pseudopotentials. The simulation cell consists of 64 atoms with periodic boundary conditions [29]. The convergence of our calculations has been tested, and -point sampling in the Brillouin zone, single-basis sets and a 90 Ry cutoff for the real space mesh turn out to give good converged results.…”

The relationship between adsorption energies of methyl on metals and the metallic electronic properties: A first‐principles DFT study

“…They found that the top site was favored, and indicated that the highest occupied molecular orbital (HOMO) played a main role in the interaction with metal s, p, d z , orbitals for the top site adsorption. Walter and Rapple 30 found that methyl adsorbed at the fcc hollow site with the adsorption energy of 1.89 eV by performing first-principles density functional slab calculations, and reported that methyl was adsorbed upright with some structural parameters, such as CORh 2.29 Å, HORh 2.40 Å. Xiao and Xie 31 reported that calculated adsorption energies of the three-layer and five-layer slabs using ab initio total energy calculations were 1.775 and 1.831 eV, respectively. The fcc hollow site (with H near top) was also preferred with C 3v symmetry.…”

“…From our previous work 43 we found that two parameters [the d-band center ( d ) or the square of coupling matrix element (V ad 2 )] of the surface have been successfully correlated with its chemisorption and reaction properties for the given adsorption site, based on the theoretical model of Hammer and Nørskov. 39, 44 -46 In their model, the formation of the bond between adsorbate (mainly the 3a1 orbital 20,22,26,31,42 ) and the metal surface is divided into two steps (as showed in Fig. 4): coupling to the metal s band first, then coupling to the metal d states.…”

Density functional theory study of CHx (x=1–3) adsorption on clean and CO precovered Rh(111) surfaces

“…Adsorption induced vibrational mode softening/redshift stimulated wide interests due to its potential relationship to the surface reactivity. [15][16][17][18][19][20][21][22][23][24] The mechanism behind is thought to be charge transferring from the substrate to the adsorbed molecules, which can be modified further by the coadsorption of other species with different electron negativities to prevent or facilitate the charge transferring. For methyl adsorption on Rh͑111͒ surface, the C-H stretch ͑͑CH͒͒ mode softening has been found only when it adsorb on the hollow site.…”