Cluster and periodic DFT calculations of adsorption of hydroxyl on the Au(hkl) surfaces

Pessoa, Ana M.; Fajín, José L. C.; Gomes, José R. B.; Cordeiro, M. Natália D. S.

doi:10.1016/j.theochem.2009.10.024

Cited by 30 publications

(16 citation statements)

References 42 publications

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“…The bridge site is more stable than top site on every surface. The most stable structures on Au(211) edge bridge sites in Figures h (−2.39 eV) and 2i (−2.38 eV) are according to the calculated results (−2.42 eV) of (111)‐(100) edge bridge site on Au(321) step surface by Pessoa et al The stability order of OH adsorption on the slab surfaces is (111)‐(100) edge bridge in Au(211) > Au(100) bridge > (111)‐(100) edge top in Au(211) > Au(100) top > Au(111) bridge > Au(111) top sites. Pessoa et al also reported the similar OH stability order, that is, (321) > (100) > (111).…”

Section: Resultssupporting

confidence: 66%

See 1 more Smart Citation

First-principles calculation of OH⁻/OH adsorption on gold nanoparticles

Liu

Ishimoto

Koyama

2015

Int. J. Quantum Chem.

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Section: Resultssupporting

confidence: 66%

“…Pessoa et al analyzed the OH adsorption on Au(111), (110), (100), and (321) slab surfaces assuming that the adsorbed OH may act as catalytic promoter or adsorption preference on gold surface. However, the OH was formed by reorganization of electronic structure after adsorption of OH − in alkaline solution.…”

Section: Introductionmentioning

confidence: 99%

First-principles calculation of OH⁻/OH adsorption on gold nanoparticles

Liu

Ishimoto

Koyama

2015

Int. J. Quantum Chem.

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“…structure is the thermodynamically more stable one [34]. The theoretical calculations also showed that in both cases, the SAM molecules preferably adsorb at Au bridge sites which is also the preferred adsorption site of OH [35,36]. Moreover, due to the tilt of the 4-mercaptopyridine molecules, adjacent adsorption sites are sterically blocked [34].…”

Section: Hpor On the Sam-modified Au (111) Surfacementioning

confidence: 85%

Hydrogen Peroxide Oxidation Reaction on a 4-Mercaptopyridine Self-Assembled Monolayer on Au(111) Metallized by Platinum Nanoislands

et al. 2021

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A systematic investigation of the hydrogen peroxide oxidation reaction (HPOR) in phosphate buffer (pH = 7.3) on an Au(111) single crystal modified with a 4-mercaptopyridine self-assembled monolayer (SAM) has been conducted before and after metallization with Pt. While bare Au(111) shows considerable electrocatalytic activity towards the HPOR, the inhibition of the oxidation reaction after modification with the SAM implies that adsorbed 4-mercaptopyridine molecules do not catalyze the HPOR. However, SAM-modified Au(111) recovers catalytic activity for the HPOR already after a single metallization step fabricating Pt islands on-top. Hydrogen peroxide (HP) may then either react at the (non-metallic) Pt nanoislands or on reactivated Au sites, made accessible by structural changes of the SAM induced by the metallization. The shape of the voltammetric profiles for the HPOR on repeatedly metallized SAMs suggests that the contribution of Au to the total current density gradually diminishes with increasing Pt coverage while the contribution of the Pt islands increases. The electrochemical behavior is dominated by the Pt islands at a coverage of 0.5 ML obtained by three subsequent metallization steps. Graphical abstract

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“…21,50,[60][61][62][63][64][65][66] The (111) and (110) slab models used in this work consist of 2 × 2 unit cells with respect to the minimal unit cell and have a thickness of four metallic layers. 73 The convergence of the results with the number of atomic layers in the slab was checked in previous works. 71,73 Some gold atoms in the topmost layer of these surfaces were substituted by atoms of Rh or of Ir, or also by atoms of Ni (a cheap metal) or of Ag which is usually used for the elaboration of catalysts for the NO x elimination.…”

Section: A Slab Modelsmentioning

confidence: 99%

“…73 The convergence of the results with the number of atomic layers in the slab was checked in previous works. 71,73 Some gold atoms in the topmost layer of these surfaces were substituted by atoms of Rh or of Ir, or also by atoms of Ni (a cheap metal) or of Ag which is usually used for the elaboration of catalysts for the NO x elimination. [27][28][29][30] In the case of the Au(110) surface, only Au atoms at the ridges (from now on named combs as in Ref.…”

Section: A Slab Modelsmentioning

confidence: 99%

A DFT study of the NO dissociation on gold surfaces doped with transition metals

Fajín

Cordeiro

Gomes

2013

The Journal of Chemical Physics

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The NO dissociation on a series of doped gold surfaces (type TM n @Au(111) or TM n @Au(110), with TM n = Ni, Ir, Rh, or Ag and referring n to the number of dopant atoms per unit cell) was investigated through periodic density functional theory calculations. Generally, doping of Au (111) and Au(110) matrices was found to strengthen the interaction with NO species, with the exception of Ag, and was found to increase the energy barrier for dissociation, with the exception of Ni on Au(111). The calculations suggest that the NO dissociation is only possible in the case of the Ir@Au(110) bimetallic surface but only at high temperatures. The increase of the contents of Ir on Au(110) was found to improve significantly the catalytic activity of gold towards the NO dissociation (E act = ∼1 eV). Nevertheless, this energy barrier is almost the double of that calculated for NO dissociation on pure Ir(110). However, mixing the two most interesting dopant atoms resulted in a catalyst model of the type Ir@Ni(110) that was found to decrease the energy barrier to values close to those calculated for pure Ir surfaces, i.e., ∼0.4 eV, and at the same time the dissociation reaction became mildly exothermic.

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Cluster and periodic DFT calculations of adsorption of hydroxyl on the Au(hkl) surfaces

Cited by 30 publications

References 42 publications

First-principles calculation of OH⁻/OH adsorption on gold nanoparticles

First-principles calculation of OH⁻/OH adsorption on gold nanoparticles

Hydrogen Peroxide Oxidation Reaction on a 4-Mercaptopyridine Self-Assembled Monolayer on Au(111) Metallized by Platinum Nanoislands

A DFT study of the NO dissociation on gold surfaces doped with transition metals

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Cluster and periodic DFT calculations of adsorption of hydroxyl on the Au(hkl) surfaces

Cited by 30 publications

References 42 publications

First-principles calculation of OH−/OH adsorption on gold nanoparticles

First-principles calculation of OH−/OH adsorption on gold nanoparticles

Hydrogen Peroxide Oxidation Reaction on a 4-Mercaptopyridine Self-Assembled Monolayer on Au(111) Metallized by Platinum Nanoislands

A DFT study of the NO dissociation on gold surfaces doped with transition metals

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First-principles calculation of OH⁻/OH adsorption on gold nanoparticles

First-principles calculation of OH⁻/OH adsorption on gold nanoparticles