First-principles thermodynamic description of hydrogen electroadsorption on the Pt(111) surface

Rapid Synthesis of Rhodium–Palladium Alloy Nanocatalysts

“…These binding modesw erec hosen as the most favorable modes on the basis of extensive single-crystal studies performed on (111) noble-metal surfacesi nu ltrahigh vacuum. [32] The results indicate that the binding of CHE is strongest to Rh, weakest to Pd, and changes roughly linearly withb inding site compositioni n the Rh 0.50 Pd 0.50 alloy.T he bindingo fHis somewhatm ore complicated;i ti ss tronger on the Pd(111)s urface than on the Rh(111)s urface. In the Rh 0.50 Pd 0.50 alloy,h owever,Hbinding is stronger to Rh atoms and weaker to Pd atoms.…”

“…Figure a shows the calculated average H binding energies at four triatomic ensembles (threefold hollow sites consisting of Rh 3 , Rh 2 Pd 1 , Rh 1 Pd 2 , or Pd 3 ) on Rh 0.50 Pd 0.50 , whereas Figure b shows the calculated average CHE binding energies at five additional binding sites (Rh 1 or Pd 1 atop sites; Rh 2 , RhPd, or Pd 2 twofold bridge sites). These binding modes were chosen as the most favorable modes on the basis of extensive single‐crystal studies performed on (1 1 1) noble‐metal surfaces in ultrahigh vacuum . The results indicate that the binding of CHE is strongest to Rh, weakest to Pd, and changes roughly linearly with binding site composition in the Rh 0.50 Pd 0.50 alloy.…”

Vibrational Study of the Hydrogen Adsorption on the Missing Row Platinum (110) Surface

“…The molecular dynamics simulation results show that the vibrational effect is very sensitive to pore dimensions in the research of Kurma et al [26]. And in the reseach for H/Pt(111) model [7], the adsorption capacity of the H on the Pt surface is significantly affected when taking into account the vibrational effect. Therefore, in the study of the hydrogen adsorption on the missing row Pt(110)-(1x2) surface, we decided to conduct a research of the hydrogen vibration.…”

“…And for the H atoms, the energy shift is 60 meV with the split norm of 0.53 for the second zeta. These calculation parameters in SIESTA provide reasonable accuracy for the results of bare Pt (non-adsorbed H) and the adsorption of the H atoms [7]. We also chose the value of 3.9242Å corresponding to the obtained experimental data [24] to build the platinum model.…”

“…In recent years, the electrochemical surface has been considered as a science that affects many different areas such as microelectronics, catalysts, fuel cells [1,2]. In particular, the electroadsorption of the hydrogen atom (H atom) on the platinum surface (Pt) is considered as one of the intensive research models [3][4][5][6][7][8][9][10][11][12].…”