A DFT study of hydrogen electroadsorption on the missing row Pt(1 1 0)-(1<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si1.gif" overflow="scroll"><mml:mrow><mml:mo>×</mml:mo></mml:mrow></mml:math>2) surface

Hanh, Tran Thi Thu; Hằng, Nguyễn Thị Thúy

doi:10.1016/j.commatsci.2017.06.044

Cited by 12 publications

(14 citation statements)

References 35 publications

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“…The geometry optimization loop is stopped when the maximum stress component is less than 0.02 eV Å –1 . In the previous DFT calculations, those selected parameters have provided reasonable accuracy. ,− …”

Section: Calculationsupporting

confidence: 90%

“…The hydrogen vibrational effect, the ZPE, is shown in Table . Similar to the previous study on hydrogen adsorption, strong fluctuation of hydrogen is observed along the z -axis, while the fluctuations along the x and y axes are very weak (Figure ). Comparing the ZPE of H on the 3D Pt surface (∼160 meV), the vibrational effect of the hydrogen atom on the 2D surface is not significant.…”

Section: Resultsmentioning

confidence: 99%

“…Similar to the previous study on hydrogen adsorption, strong fluctuation of hydrogen is observed along the z -axis, while the fluctuations along the x and y axes are very weak (Figure ). Comparing the ZPE of H on the 3D Pt surface (∼160 meV), the vibrational effect of the hydrogen atom on the 2D surface is not significant. The finding of the vibrational ZPE’s effect on the 2D silicon carbide system, which has not been reported to date, can provide the necessary information for further research on the interaction of hydrogen on the 2D SiC surface.…”

Section: Resultsmentioning

confidence: 99%

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Ab Initio Investigation of the Hydrogen Interaction on Two Dimensional Silicon Carbide

Nguyen

Lam

et al. 2022

ACS Omega

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A series of density functional theory calculations were performed to understand the bonding and interaction of hydrogen adsorption on two-dimensional silicon carbide obtained from molecular dynamics simulation. The converged energy results pointed out that the H atom can sufficiently bond to 2D SiC at the top sites (atop Si and C), of which the most stable adsorption site is TSi. The vibrational properties along with the zero-point energy were incorporated into the energy calculations to further understand the phonon effect of the adsorbed H. Most of the 2D SiC structure deformations caused by the H atoms were found at the adsorbent atom along the vertical axis. For the first time, five SiC defect formations, including the quadrilateral-octagon linear defect (8-4), the silicon interstitial defect, the divacancy (4-10-4) defect, the divacancy (8-4-4-8) defect, and the divacancy (4-8-8-4) defect, were investigated and compared with previous 2D defect studies. The linear defect (8-4) has the lowest formation energy and is most likely to be formed for SiC materials. Furthermore, hydrogen atoms adsorb more readily on the defect surface than on the pristine SiC surface.

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Section: Calculationsupporting

confidence: 90%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

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Ab Initio Investigation of the Hydrogen Interaction on Two Dimensional Silicon Carbide

Nguyen

Lam

et al. 2022

ACS Omega

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“…The bridge site is slightly preferred over the top site, while adsorption at the hollow site is unstable at this potential. Within DFT error, the adsorption energy for the bridge site agrees with the results of Shi and Sun, [14] and both for the bridge and the top site also with the results of Hanh and Hang [16] for the reconstructed surface.…”

Section: Adsorption Of a Single H-atomsupporting

confidence: 84%

“…The adsorption of single atoms on Pt(110) has been previously investigated. [14][15][16] However, in order to make this paper selfcontained we briefly present our results and establish the terminology for the description of adsorbates. The technical details of the DFT calculations can be found in the supporting information.…”

Section: Adsorption Of a Single H-atommentioning

confidence: 99%

An Unusual Exchange Mechanism in the Tafel Reaction on Pt(110)‐(1×1) Surfaces

Chen

Juárez

et al. 2019

ChemElectroChem

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Experiments suggest that on Pt(110) the Tafel reaction is the rate determining step in hydrogen evolution. We investigate the kinetics of this step on the unreconstructed surface by a combination of density functional theory and grand‐canonical Monte Carlo simulations. We identify two favorable reaction paths: The recombination of a hydrogen atom adsorbed on a bridge site with one adsorbed on top, and an exchange mechanism involving two hydrogen atoms adsorbed on top and one adsorbed on a bridge site. The latter results in a transfer coefficient of two in agreement with experiment, and seems to be the dominant step.

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Zero-point vibration of the adsorbed hydrogen on the Pt(110) surface

Hanh

Hòa

2020

Adsorption

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A DFT study of hydrogen electroadsorption on the missing row Pt(1 1 0)-(1×2) surface

Cited by 12 publications

References 35 publications

Ab Initio Investigation of the Hydrogen Interaction on Two Dimensional Silicon Carbide

Ab Initio Investigation of the Hydrogen Interaction on Two Dimensional Silicon Carbide

An Unusual Exchange Mechanism in the Tafel Reaction on Pt(110)‐(1×1) Surfaces

Zero-point vibration of the adsorbed hydrogen on the Pt(110) surface

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