The local adsorption geometry of CH3 and NH3 on Cu(): a density functional theory study

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

“…The value of our chemisorption energy for the system (1.33 eV) is lower than 1.57 eV reported by Machaelides and Hu 21 and 1.911 eV given by Robinson and Woodruff 13 for the same fcc hollow adsorption site, and slightly higher than 1.2 eV suggested by Pascal et al 27 experimentally. The discrepancies might be caused by the different slab thickness used.…”

“…Very recently, the local geometry of CH 3 /Cu(111) had quantitatively been identified experimentally using scanned-energy mode photoelectron diffraction (PhD). 13 The results showed that CH 3 occupies the fcc threefold coordinated hollow site, and also possibly binds atop the site to keep the tetravalence of the C atom. The adsorption energy for CH 3 on Cu(111) was indicated to be higher than 1.2 eV quantitatively, but indirectly from the TPD experiment on a CH 3 -covered Cu(111) surface producing CH 4 , C 2 H 4 , and C 2 H 6 .…”

“…13,[15][16][17][18][19][20][21][22][23][24][25][26][27][28][29][30][31][32][33][34] Among them, most studies were concentrated on Ni(111). [15][16][17][18][19][20][21][22][23][24][25][26] Yang and Whitten 15,26 have reported that the adsorption energy of CH 3 on the Ni(111) surface using the many-electron embedding theory and modeling the lattice as a 28-atom, three-layer cluster.…”

“…Siegbahn et al 25 has calculated the adsorption energy of methyl on Ni(111), based on bond-prepared clusters. Robinson and woodruff 13 carried out the total energy calculation for CH 3 on Cu(111) by GGA-DFT slab model methods. Pascal et al 27 performed a full quantitative structure determination using multiple scattering simulations.…”

Mechanism of ammonia decomposition on clean and oxygen-covered Cu (1 1 1) surface: A DFT study

“…Especially, periodic DFT calculations with the slab model have been a powerful approach to study the adsorption and dissociation of small molecules on the metal surfaces. Much attention has been paid to ascertaining the adsorption and dehydrogenation mechanism of NH 3 on numerous metal surfaces, such as Fe [11,12], Co [12], Ni [13][14][15][16], Ir [5,[17][18][19][20][21][22], Cu [23,24], Pd [25][26][27], Pt [28][29][30][31][32], Au [33]. Most of these works were based on density functional theory (DFT) http calculations.…”