Reaction Selectivity for Plasmon-Driven Carbon Dioxide Reduction on Silver Clusters: A Theoretical Prediction

Research output: Contribution to journalJournal article – Annual report year: 2019Researchpeer-review

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Reaction Selectivity for Plasmon-Driven Carbon Dioxide Reduction on Silver Clusters: A Theoretical Prediction. / Zhang, Xia Guang; Liu, Yuxiu; Zhan, Chao; Jin, Xi; Chi, Qijin; Wu, De Yin; Zhao, Yi; Tian, Zhong Qun.

In: Journal of Physical Chemistry C, Vol. 123, No. 17, 2019, p. 11101-11108.

Research output: Contribution to journalJournal article – Annual report year: 2019Researchpeer-review

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Zhang, Xia Guang ; Liu, Yuxiu ; Zhan, Chao ; Jin, Xi ; Chi, Qijin ; Wu, De Yin ; Zhao, Yi ; Tian, Zhong Qun. / Reaction Selectivity for Plasmon-Driven Carbon Dioxide Reduction on Silver Clusters: A Theoretical Prediction. In: Journal of Physical Chemistry C. 2019 ; Vol. 123, No. 17. pp. 11101-11108.

Bibtex

@article{077da996f79c4527b9b04d3a783f12bf,
title = "Reaction Selectivity for Plasmon-Driven Carbon Dioxide Reduction on Silver Clusters: A Theoretical Prediction",
abstract = "Density functional theory is employed to investigate the plasmon-driven CO2 reduction at the active sites of metallic silver clusters. The results predict that CO2 prefers to adsorb at the bridge site of silver clusters and the C-O bond is difficult to break due to a high activation barrier at the electronic ground state. However, as the photogenerated plasmon energy of silver nanoparticles matches with the dissociation energy of the C-O bond, the CO2 easily dissociates into CO and an adsorption oxygen atom. Moreover, our calculated results demonstrate that the generated CO strongly adsorbed on silver clusters is favorable to its succeeding reduction reaction with hydrogen to CH3OH and CH4. The reaction barrier of the generation of CH3OH is lower than that of the formation of CH4, because the proton combines with the carbon more easily than with the oxygen atom at the initial reaction step. It well accounts for the experimental observation that CH3OH can be formed from the CO2 reduction on silver nanoparticles under visible light irradiations.",
author = "Zhang, {Xia Guang} and Yuxiu Liu and Chao Zhan and Xi Jin and Qijin Chi and Wu, {De Yin} and Yi Zhao and Tian, {Zhong Qun}",
year = "2019",
doi = "10.1021/acs.jpcc.9b01448",
language = "English",
volume = "123",
pages = "11101--11108",
journal = "The Journal of Physical Chemistry Part C",
issn = "1932-7447",
publisher = "American Chemical Society",
number = "17",

}

RIS

TY - JOUR

T1 - Reaction Selectivity for Plasmon-Driven Carbon Dioxide Reduction on Silver Clusters: A Theoretical Prediction

AU - Zhang, Xia Guang

AU - Liu, Yuxiu

AU - Zhan, Chao

AU - Jin, Xi

AU - Chi, Qijin

AU - Wu, De Yin

AU - Zhao, Yi

AU - Tian, Zhong Qun

PY - 2019

Y1 - 2019

N2 - Density functional theory is employed to investigate the plasmon-driven CO2 reduction at the active sites of metallic silver clusters. The results predict that CO2 prefers to adsorb at the bridge site of silver clusters and the C-O bond is difficult to break due to a high activation barrier at the electronic ground state. However, as the photogenerated plasmon energy of silver nanoparticles matches with the dissociation energy of the C-O bond, the CO2 easily dissociates into CO and an adsorption oxygen atom. Moreover, our calculated results demonstrate that the generated CO strongly adsorbed on silver clusters is favorable to its succeeding reduction reaction with hydrogen to CH3OH and CH4. The reaction barrier of the generation of CH3OH is lower than that of the formation of CH4, because the proton combines with the carbon more easily than with the oxygen atom at the initial reaction step. It well accounts for the experimental observation that CH3OH can be formed from the CO2 reduction on silver nanoparticles under visible light irradiations.

AB - Density functional theory is employed to investigate the plasmon-driven CO2 reduction at the active sites of metallic silver clusters. The results predict that CO2 prefers to adsorb at the bridge site of silver clusters and the C-O bond is difficult to break due to a high activation barrier at the electronic ground state. However, as the photogenerated plasmon energy of silver nanoparticles matches with the dissociation energy of the C-O bond, the CO2 easily dissociates into CO and an adsorption oxygen atom. Moreover, our calculated results demonstrate that the generated CO strongly adsorbed on silver clusters is favorable to its succeeding reduction reaction with hydrogen to CH3OH and CH4. The reaction barrier of the generation of CH3OH is lower than that of the formation of CH4, because the proton combines with the carbon more easily than with the oxygen atom at the initial reaction step. It well accounts for the experimental observation that CH3OH can be formed from the CO2 reduction on silver nanoparticles under visible light irradiations.

U2 - 10.1021/acs.jpcc.9b01448

DO - 10.1021/acs.jpcc.9b01448

M3 - Journal article

VL - 123

SP - 11101

EP - 11108

JO - The Journal of Physical Chemistry Part C

JF - The Journal of Physical Chemistry Part C

SN - 1932-7447

IS - 17

ER -