A theoretical study of the ability of 2D monolayer Au (111) to activate gas molecules

Long Lin; Longbin Yan; Chaozheng He; Linwei Yao; Kun Xie; Ruixin Chen; Linghao Zhu; Jingtao Huang; Jingwen Sun; Junwu Zhu; Zhanying Zhang

doi:10.1016/j.ijhydene.2021.01.060

A theoretical study of the ability of 2D monolayer Au (111) to activate gas molecules

Long Lin, Longbin Yan, Chaozheng He, Linwei Yao, Kun Xie, Ruixin Chen, Linghao Zhu, Jingtao Huang, Jingwen Sun, Junwu Zhu, Zhanying Zhang

Research output: Contribution to journal › Article › peer-review

14 Scopus citations

Abstract

The adsorption and activation of gas molecules are investigated substantially in solid-gas heterogeneous catalysis. Here we investigated the interaction between gas molecules and unique two-dimensional monolayer Au (111) structure using density functional theory. It is found that CO₂, H₂O, N₂ and CH₄ molecules are weakly adsorbed on the surface with the adsorption energies between −0.150 and −0.250 eV due to van der Waals interaction. While CO, NO, NO₂, and NH₃ molecules are adsorbed more stably with the adsorption energies between −0.300 and −0.470 eV. Especially, the bond length of CO is stretched by 0.038 Å and the bond angle of NO₂ is obviously enlarged by 10.460°. The activation originates from the rearrangement of molecule orbitals and the orbitals hybridization between the partial orbitals of gas molecules and Au-5d orbitals. The fundamental analyses of adsorption mechanism and electronic properties may provide guidance for the applications of two-dimensional monolayer metal catalysis. PACSnumbers 73.22.-f, 73.61.-r

Original language	English
Pages (from-to)	11711-11720
Number of pages	10
Journal	International Journal of Hydrogen Energy
Volume	46
Issue number	21
DOIs	https://doi.org/10.1016/j.ijhydene.2021.01.060
State	Published - 23 Mar 2021
Externally published	Yes

Keywords

Adsorption
Electronic structure
First-principles
Molecules activation
Monolayer Au (111)

ASJC Scopus subject areas

Renewable Energy, Sustainability and the Environment
Fuel Technology
Condensed Matter Physics
Energy Engineering and Power Technology

UN SDGs

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

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10.1016/j.ijhydene.2021.01.060

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title = "A theoretical study of the ability of 2D monolayer Au (111) to activate gas molecules",

abstract = "The adsorption and activation of gas molecules are investigated substantially in solid-gas heterogeneous catalysis. Here we investigated the interaction between gas molecules and unique two-dimensional monolayer Au (111) structure using density functional theory. It is found that CO2, H2O, N2 and CH4 molecules are weakly adsorbed on the surface with the adsorption energies between −0.150 and −0.250 eV due to van der Waals interaction. While CO, NO, NO2, and NH3 molecules are adsorbed more stably with the adsorption energies between −0.300 and −0.470 eV. Especially, the bond length of CO is stretched by 0.038 {\AA} and the bond angle of NO2 is obviously enlarged by 10.460°. The activation originates from the rearrangement of molecule orbitals and the orbitals hybridization between the partial orbitals of gas molecules and Au-5d orbitals. The fundamental analyses of adsorption mechanism and electronic properties may provide guidance for the applications of two-dimensional monolayer metal catalysis. PACSnumbers 73.22.-f, 73.61.-r",

keywords = "Adsorption, Electronic structure, First-principles, Molecules activation, Monolayer Au (111)",

author = "Long Lin and Longbin Yan and Chaozheng He and Linwei Yao and Kun Xie and Ruixin Chen and Linghao Zhu and Jingtao Huang and Jingwen Sun and Junwu Zhu and Zhanying Zhang",

note = "Publisher Copyright: {\textcopyright} 2021 Hydrogen Energy Publications LLC",

year = "2021",

month = mar,

day = "23",

doi = "10.1016/j.ijhydene.2021.01.060",

language = "English",

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TY - JOUR

T1 - A theoretical study of the ability of 2D monolayer Au (111) to activate gas molecules

AU - Lin, Long

AU - Yan, Longbin

AU - He, Chaozheng

AU - Yao, Linwei

AU - Xie, Kun

AU - Chen, Ruixin

AU - Zhu, Linghao

AU - Huang, Jingtao

AU - Sun, Jingwen

AU - Zhu, Junwu

AU - Zhang, Zhanying

PY - 2021/3/23

Y1 - 2021/3/23

N2 - The adsorption and activation of gas molecules are investigated substantially in solid-gas heterogeneous catalysis. Here we investigated the interaction between gas molecules and unique two-dimensional monolayer Au (111) structure using density functional theory. It is found that CO2, H2O, N2 and CH4 molecules are weakly adsorbed on the surface with the adsorption energies between −0.150 and −0.250 eV due to van der Waals interaction. While CO, NO, NO2, and NH3 molecules are adsorbed more stably with the adsorption energies between −0.300 and −0.470 eV. Especially, the bond length of CO is stretched by 0.038 Å and the bond angle of NO2 is obviously enlarged by 10.460°. The activation originates from the rearrangement of molecule orbitals and the orbitals hybridization between the partial orbitals of gas molecules and Au-5d orbitals. The fundamental analyses of adsorption mechanism and electronic properties may provide guidance for the applications of two-dimensional monolayer metal catalysis. PACSnumbers 73.22.-f, 73.61.-r

AB - The adsorption and activation of gas molecules are investigated substantially in solid-gas heterogeneous catalysis. Here we investigated the interaction between gas molecules and unique two-dimensional monolayer Au (111) structure using density functional theory. It is found that CO2, H2O, N2 and CH4 molecules are weakly adsorbed on the surface with the adsorption energies between −0.150 and −0.250 eV due to van der Waals interaction. While CO, NO, NO2, and NH3 molecules are adsorbed more stably with the adsorption energies between −0.300 and −0.470 eV. Especially, the bond length of CO is stretched by 0.038 Å and the bond angle of NO2 is obviously enlarged by 10.460°. The activation originates from the rearrangement of molecule orbitals and the orbitals hybridization between the partial orbitals of gas molecules and Au-5d orbitals. The fundamental analyses of adsorption mechanism and electronic properties may provide guidance for the applications of two-dimensional monolayer metal catalysis. PACSnumbers 73.22.-f, 73.61.-r

KW - Adsorption

KW - Electronic structure

KW - First-principles

KW - Molecules activation

KW - Monolayer Au (111)

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U2 - 10.1016/j.ijhydene.2021.01.060

DO - 10.1016/j.ijhydene.2021.01.060

M3 - Article

AN - SCOPUS:85100597020

SN - 0360-3199

VL - 46

SP - 11711

EP - 11720

JO - International Journal of Hydrogen Energy

JF - International Journal of Hydrogen Energy

IS - 21

ER -

A theoretical study of the ability of 2D monolayer Au (111) to activate gas molecules

Abstract

Keywords

ASJC Scopus subject areas

UN SDGs

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