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

Hanh, Tran Thi Thu; Hòa, Nguyễn Văn

doi:10.1007/s10450-019-00195-2

Cited by 6 publications

(14 citation statements)

References 36 publications

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“…The E ads and Δ E ZPE are obtained from the adsorption energy and vibrational energy calculation above. For the entropy term, we observed that the adsorbed hydrogen on the 2D-SiC vibrates less than the hydrogen on the 3D Pt surface, , thus the vibrational entropy of hydrogen in the adsorbed state is small and neglectable. − The Δ S H can be estimated as approximately , with the S H 2 0 being hydrogen molecule entropy taken from the thermochemical tables at 298.15 K of temperature and 1 bar of pressure…”

Section: Resultsmentioning

confidence: 99%

“…For the entropy term, we observed that the adsorbed hydrogen on the 2D-SiC vibrates less than the hydrogen on the 3D Pt surface, 27,29 thus the vibrational entropy of hydrogen in the adsorbed state is small and neglectable. 39−41 The ΔS H can be estimated as approximately S The negative ΔG H suggests the hydrogen-adsorbed reaction on 2D-SiC at the standard condition is a spontaneous and exothermic process.…”

Section: Zpe and Defect Calculationsmentioning

confidence: 94%

“…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: Calculationmentioning

confidence: 99%

“…In the previous DFT calculations, those selected parameters have provided reasonable accuracy. 2 , 26 − 29 …”

Section: Calculationmentioning

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: Resultsmentioning

confidence: 99%

Section: Zpe and Defect Calculationsmentioning

confidence: 94%

Section: Calculationmentioning

confidence: 99%

“…In the previous DFT calculations, those selected parameters have provided reasonable accuracy. 2 , 26 − 29 …”

Section: Calculationmentioning

confidence: 99%

See 2 more Smart Citations

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

Nguyen

Lam

et al. 2022

ACS Omega

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“…We first note that for different hydrogen coverages, the ZPE of H on Pt at a certain binding site only changes slightly 39 (within a few meV). We have then performed a series of test calculations at a coverage of 1 ML and we find that the change of the ZPE of H on 2D Pt of different thicknesses and on a strained bulk (111) surface is no greater than a few meV, with respect to that on an unstrained bulk Pt surface (Table 1).…”

Section: Methodsmentioning

confidence: 93%

Modulation rate on adsorption and catalysis of 2D Pt: the effects of adsorbate-induced surface stress

Yang

Feng

et al. 2022

Catal. Sci. Technol.

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Atomistic Study of the Bandgap Engineering of Two-Dimensional Silicon Carbide by Hydrogenation

Hanh

Nguyen

et al. 2023

ACS Omega

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This work studied hydrogen adsorption by a two-dimensional silicon carbide using a combined molecular dynamics and density functional theory approach. The geometrical properties of partially and fully hydrogenated structures were investigated, considering the effect of zero-point energy. The preferred hydrogen atom location is on top of silicon atoms. The hydrogen interaction energies were obtained for the first time as the attractive force. For fully hydrogenated 2D SiC, the chair-like conformer is the most stable configuration, and the next is the boat-like conformer, while the table-like structure is not stable. The coverage and arrangement of the adsorbed hydrogen atoms significantly influence the values of the direct/indirect bandgaps of the considered systems, increasing the bandgap to 4.07, 3.64, and 4.41 eV for chair-like, table-like, and boat-like, respectively. Their dynamical stability was investigated by phonon dispersion calculations. The obtained results can serve as a guide for the application of hydrogenated two-dimensional silicon carbide in optoelectronic applications in manufacturing innovation.

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

Cited by 6 publications

References 36 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

Modulation rate on adsorption and catalysis of 2D Pt: the effects of adsorbate-induced surface stress

Atomistic Study of the Bandgap Engineering of Two-Dimensional Silicon Carbide by Hydrogenation

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