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

Jingyun Ye, Qingfeng Ge, Changjun Liu

Research output: Contribution to journalConference articlepeer-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 languageEnglish (US)
JournalACS National Meeting Book of Abstracts
StatePublished - Dec 1 2011
Event242nd ACS National Meeting and Exposition - Denver, CO, United States
Duration: Aug 28 2011Sep 1 2011

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