The relationship between formate adsorption energy and electronic properties: A first principles density functional theory study

Wang, Gui‐Chang; Morikawa, Yoshitada; Nakamura, Junji

doi:10.1007/s11426-009-0221-x

Cited by 12 publications

(6 citation statements)

References 30 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Values of the average d -band center positions (ε d ) calculated for surface atoms in contact with the adatom in Ni/Pt systems and for equivalent atoms on the clean platinum surfaces are given in Figure . It can be seen that the values obtained for the unmodified surfaces are in good agreement with previously published data, ,− additional evidence for the adequacy of the selected model parameters. Upon Ni adsorption, the average d -band center of platinum atoms in contact with the adatom shifts further away from the Fermi level (downshift), regardless of the surface plane.…”

Section: Resultssupporting

confidence: 87%

Not a Mere Decoration: Impact of Submonolayer Coverages of Nickel on Fundamental Properties of Platinum

Koverga

Gómez–Marín²,

Flórez

2022

J. Phys. Chem. C

View full text Add to dashboard Cite

Theoretical insights have been gained into nickel adatom interaction with model platinum basal planes, and evolution of their fundamental properties with growing nickel surface coverage has been analyzed. Calculations have been performed using density functional theory with the Perdew–Burke–Ernzerhof exchange correlation functional and dipole corrections. The presence of a single Ni atom appreciably affects the Pt surface, lowering the work function and shifting the d-band center position away from the Fermi level of Pt atoms in contact with Ni. At increasing coverage, Ni bonding strength with Pt increases and plain structures are formed on all considered surfaces, although the initial tendencies, seen for the Pt fundamental properties upon Ni adsorption, do not change. Compared to reported experimental data, results suggest that lowering of the work function, Φ, of Pt(111) upon Ni adsorption may facilitate charge transfer through the electric double layer, improving the rate of the hydrogen evolution reaction in alkaline media on Ni-modified Pt(111) surfaces. Hence, this rate-promoting effect would be expected to be lower for Pt(110) and (100) because of the lower impact of Ni adatoms on Φ for these two surfaces. Results of the present study improve the current understanding of adatoms’ electronic effects on the substrate and contribute to the scientific basis for the systematic design and development of Pt-based catalysts.

show abstract

Section: Resultssupporting

confidence: 87%

Not a Mere Decoration: Impact of Submonolayer Coverages of Nickel on Fundamental Properties of Platinum

Koverga

Gómez–Marín²,

Flórez

2022

J. Phys. Chem. C

View full text Add to dashboard Cite

show abstract

“…The d ‐band model is a widely accepted method to interpret interactions between adsorbates and metals 53‐56 . According to this model, the variation of adsorption energies between metal surfaces can be attributed to differences in the d ‐band structures of the various metals.…”

Section: Resultsmentioning

confidence: 99%

“…The d-band model is a widely accepted method to interpret interactions between adsorbates and metals. [53][54][55][56] According to this model, the variation of adsorption energies between metal surfaces can be This therefore suggests that the interaction between water and the adsorbate occurs nearly exclusively through the hydrogen bond (surface interactions), rather than indirectly through modification of the metal electronic states.…”

Section: Surface Electronic Effects On Observed Scalingmentioning

confidence: 99%

Elucidating energy scaling between atomic and molecular adsorbates in the presence of solvent

Park

Roling

2020

AIChE Journal

View full text Add to dashboard Cite

Condensed phase reactions have recently attracted increased interest, but principles for efficiently screening and designing catalyst materials through computations are lacking. In this study, we examine the applicability of energy correlations between adsorbed surface species, which have been instrumental in accelerating the computational design of catalyst materials in gas-phase contexts, in various representations of a condensed phase reaction environment. We perform detailed density functional theory calculations of the adsorption of atomic and molecular species in the presence of various representations of solvent species. Our results show that the well-known scaling in the gas phase context is preserved, with scaling slopes unaffected by the adsorbate-liquid interactions. Moreover, these results hold when changing surface structure, solvent identity, and even in highly disordered environments. We envision the establishment of an energy scaling framework for condensed phase reactions to accelerate catalyst discovery and design in those contexts.

show abstract

“…It has been reported that the formate adsorption enthalpy on the Pd, Cu and Ni follows the order of Cu (110) < Pd (110) < Ni (110) [35], which suggest that the formate adsorption enthalpy on Cu is the lowest, that is Cu can catalyze the HCOOH formation effectively. This is in accordance with our previous research, in which a HCOOH yield of 76% was obtained with the catalyst Cu [18].…”

Section: Reaction Mechanism Of the Ch 3 Cooh Formationmentioning

confidence: 99%

Pd/C-catalyzed reduction of NaHCO 3 into CH 3 COOH with water as a hydrogen source

et al. 2016

View full text Add to dashboard Cite

The relationship between formate adsorption energy and electronic properties: A first principles density functional theory study

Cited by 12 publications

References 30 publications

Not a Mere Decoration: Impact of Submonolayer Coverages of Nickel on Fundamental Properties of Platinum

Not a Mere Decoration: Impact of Submonolayer Coverages of Nickel on Fundamental Properties of Platinum

Elucidating energy scaling between atomic and molecular adsorbates in the presence of solvent

Pd/C-catalyzed reduction of NaHCO 3 into CH 3 COOH with water as a hydrogen source

Contact Info

Product

Resources

About