DFT study of CO 2 adsorption and hydrogenation on the In 2O 3 surfaces

Jingyun Ye; Qingfeng Ge; Changjun Liu

DFT study of CO ₂ adsorption and hydrogenation on the In ₂O ₃ surfaces

Jingyun Ye
, Qingfeng Ge
, Changjun Liu

Chemistry (Twin Cities)

Research output: Contribution to journal › Conference article › peer-review

Abstract

Converting CO ₂ into valuable chemicals such as methanol and syngas (CO+H ₂) will help to reduce the net CO ₂ emissions into the atmosphere, and thereby alleviate the greenhouse effect caused by CO ₂. Indium oxide has been shown as a good catalyst and/or promoter for methanol synthesis from CO ₂ and hydrogen. As part of our continuing effort to search for efficient catalysts for CO ₂ activation and hydrogenation, we analyzed CO ₂ interaction with the surfaces of In ₂O ₃. In particular, we focused on the (111) and (110) surfaces and screened for sites that adsorb and activate CO ₂. We also examined H ₂O and H ₂ co-adsorbed with CO ₂ on the same surfaces. We then mapped out possible pathways for CO ₂ hydroxylation and hydrogenation and analyzed the present results by comparing with those of CO ₂ adsorption and activation on Ga ₂O ₃ and γ-Al ₂O ₃ surfaces.

Original language	English (US)
Journal	ACS National Meeting Book of Abstracts
State	Published - Dec 1 2011
Event	242nd ACS National Meeting and Exposition - Denver, CO, United States Duration: Aug 28 2011 → Sep 1 2011

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title = "DFT study of CO 2 adsorption and hydrogenation on the In 2O 3 surfaces",

abstract = "Converting CO 2 into valuable chemicals such as methanol and syngas (CO+H 2) will help to reduce the net CO 2 emissions into the atmosphere, and thereby alleviate the greenhouse effect caused by CO 2. Indium oxide has been shown as a good catalyst and/or promoter for methanol synthesis from CO 2 and hydrogen. As part of our continuing effort to search for efficient catalysts for CO 2 activation and hydrogenation, we analyzed CO 2 interaction with the surfaces of In 2O 3. In particular, we focused on the (111) and (110) surfaces and screened for sites that adsorb and activate CO 2. We also examined H 2O and H 2 co-adsorbed with CO 2 on the same surfaces. We then mapped out possible pathways for CO 2 hydroxylation and hydrogenation and analyzed the present results by comparing with those of CO 2 adsorption and activation on Ga 2O 3 and γ-Al 2O 3 surfaces.",

author = "Jingyun Ye and Qingfeng Ge and Changjun Liu",

year = "2011",

month = dec,

day = "1",

language = "English (US)",

journal = "ACS National Meeting Book of Abstracts",

issn = "0065-7727",

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note = "242nd ACS National Meeting and Exposition ; Conference date: 28-08-2011 Through 01-09-2011",

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TY - JOUR

T1 - DFT study of CO 2 adsorption and hydrogenation on the In 2O 3 surfaces

AU - Ye, Jingyun

AU - Ge, Qingfeng

AU - Liu, Changjun

PY - 2011/12/1

Y1 - 2011/12/1

N2 - Converting CO 2 into valuable chemicals such as methanol and syngas (CO+H 2) will help to reduce the net CO 2 emissions into the atmosphere, and thereby alleviate the greenhouse effect caused by CO 2. Indium oxide has been shown as a good catalyst and/or promoter for methanol synthesis from CO 2 and hydrogen. As part of our continuing effort to search for efficient catalysts for CO 2 activation and hydrogenation, we analyzed CO 2 interaction with the surfaces of In 2O 3. In particular, we focused on the (111) and (110) surfaces and screened for sites that adsorb and activate CO 2. We also examined H 2O and H 2 co-adsorbed with CO 2 on the same surfaces. We then mapped out possible pathways for CO 2 hydroxylation and hydrogenation and analyzed the present results by comparing with those of CO 2 adsorption and activation on Ga 2O 3 and γ-Al 2O 3 surfaces.

AB - Converting CO 2 into valuable chemicals such as methanol and syngas (CO+H 2) will help to reduce the net CO 2 emissions into the atmosphere, and thereby alleviate the greenhouse effect caused by CO 2. Indium oxide has been shown as a good catalyst and/or promoter for methanol synthesis from CO 2 and hydrogen. As part of our continuing effort to search for efficient catalysts for CO 2 activation and hydrogenation, we analyzed CO 2 interaction with the surfaces of In 2O 3. In particular, we focused on the (111) and (110) surfaces and screened for sites that adsorb and activate CO 2. We also examined H 2O and H 2 co-adsorbed with CO 2 on the same surfaces. We then mapped out possible pathways for CO 2 hydroxylation and hydrogenation and analyzed the present results by comparing with those of CO 2 adsorption and activation on Ga 2O 3 and γ-Al 2O 3 surfaces.

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M3 - Conference article

AN - SCOPUS:84861073510

SN - 0065-7727

JO - ACS National Meeting Book of Abstracts

JF - ACS National Meeting Book of Abstracts

T2 - 242nd ACS National Meeting and Exposition

Y2 - 28 August 2011 through 1 September 2011

ER -

DFT study of CO ₂ adsorption and hydrogenation on the In ₂O ₃ surfaces

Abstract

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