Insight into adsorption of various species on Au (100): A DFT study

Zhao Jiang; Tao Fang

Insight into adsorption of various species on Au (100): A DFT study

School of Chemical Engineering and Technology

Research output: Contribution to conference › Paper › peer-review

Abstract

Density functional theory (DFT) together with periodic slab models have been employed to investigate the adsorption of various species (H, O, N, S, C, H₂O, OH, H₂S, HS, H₂) on Au (100) at 0.25 ML coverage. For each species, the adsorption energies and optimal adsorption sites were obtained. For atoms, it was found that O, S, C and N atoms prefer to adsorb on the hollow site, whereas atomic H swerves to the bridge site. The adsorption energies exhibited the following trend: H < O < N < S < C. For molecules, it was found that H₂O, H₂S and H₂ are apt to adsorb on the top site, while OH and HS occupy the bridge site. The adsorption energies revealed the following trend: H₂ < H₂O < H₂S < HO < HS.

Original language	English
Pages	56-61
Number of pages	6
State	Published - 2014
Event	20th World Hydrogen Energy Conference, WHEC 2014 - Gwangju, Korea, Republic of Duration: 15 Jun 2014 → 20 Jun 2014

Conference

Conference	20th World Hydrogen Energy Conference, WHEC 2014
Country/Territory	Korea, Republic of
City	Gwangju
Period	15/06/14 → 20/06/14

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 7 Affordable and Clean Energy

Keywords

Adsorption
Atoms
Au (100) surface
DFT
Molecules

Cite this

@conference{335c6efb568e462fade364d1a2365160,

title = "Insight into adsorption of various species on Au (100): A DFT study",

abstract = "Density functional theory (DFT) together with periodic slab models have been employed to investigate the adsorption of various species (H, O, N, S, C, H2O, OH, H2S, HS, H2) on Au (100) at 0.25 ML coverage. For each species, the adsorption energies and optimal adsorption sites were obtained. For atoms, it was found that O, S, C and N atoms prefer to adsorb on the hollow site, whereas atomic H swerves to the bridge site. The adsorption energies exhibited the following trend: H < O < N < S < C. For molecules, it was found that H2O, H2S and H2 are apt to adsorb on the top site, while OH and HS occupy the bridge site. The adsorption energies revealed the following trend: H2 < H2O < H2S < HO < HS.",

keywords = "Adsorption, Atoms, Au (100) surface, DFT, Molecules",

author = "Zhao Jiang and Tao Fang",

year = "2014",

language = "英语",

pages = "56--61",

note = "20th World Hydrogen Energy Conference, WHEC 2014 ; Conference date: 15-06-2014 Through 20-06-2014",

}

TY - CONF

T1 - Insight into adsorption of various species on Au (100)

T2 - 20th World Hydrogen Energy Conference, WHEC 2014

AU - Jiang, Zhao

AU - Fang, Tao

PY - 2014

Y1 - 2014

N2 - Density functional theory (DFT) together with periodic slab models have been employed to investigate the adsorption of various species (H, O, N, S, C, H2O, OH, H2S, HS, H2) on Au (100) at 0.25 ML coverage. For each species, the adsorption energies and optimal adsorption sites were obtained. For atoms, it was found that O, S, C and N atoms prefer to adsorb on the hollow site, whereas atomic H swerves to the bridge site. The adsorption energies exhibited the following trend: H < O < N < S < C. For molecules, it was found that H2O, H2S and H2 are apt to adsorb on the top site, while OH and HS occupy the bridge site. The adsorption energies revealed the following trend: H2 < H2O < H2S < HO < HS.

AB - Density functional theory (DFT) together with periodic slab models have been employed to investigate the adsorption of various species (H, O, N, S, C, H2O, OH, H2S, HS, H2) on Au (100) at 0.25 ML coverage. For each species, the adsorption energies and optimal adsorption sites were obtained. For atoms, it was found that O, S, C and N atoms prefer to adsorb on the hollow site, whereas atomic H swerves to the bridge site. The adsorption energies exhibited the following trend: H < O < N < S < C. For molecules, it was found that H2O, H2S and H2 are apt to adsorb on the top site, while OH and HS occupy the bridge site. The adsorption energies revealed the following trend: H2 < H2O < H2S < HO < HS.

KW - Adsorption

KW - Atoms

KW - Au (100) surface

KW - DFT

KW - Molecules

UR - https://www.scopus.com/pages/publications/84924912749

M3 - 论文

AN - SCOPUS:84924912749

SP - 56

EP - 61

Y2 - 15 June 2014 through 20 June 2014

ER -

Insight into adsorption of various species on Au (100): A DFT study

Abstract

Conference

UN SDGs

Keywords

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