ACS Catalysis, volume 3, issue 6, pages 1296-1306
Active Oxygen Vacancy Site for Methanol Synthesis from CO2 Hydrogenation on In2O3(110): A DFT Study
Publication type: Journal Article
Publication date: 2013-05-15
General Chemistry
Catalysis
Abstract
Methanol synthesis from CO2 hydrogenation on the defective In2O3(110) surface with surface oxygen vacancies has been investigated using periodic density functional theory calculations. The relative stabilities of six possible surface oxygen vacancies numbered from Ov1 to Ov6 on the perfect In2O3(110) surface were examined. The calculated oxygen vacancy formation energies show that the D1 surface with the Ov1 defective site is the most thermodynamically favorable while the D4 surface with the Ov4 defective site is the least stable. Two different methanol synthesis routes from CO2 hydrogenation over both D1 and D4 surfaces were studied, and the D4 surface was found to be more favorable for CO2 activation and hydrogenation. On the D4 surface, one of the O atoms of the CO2 molecule fills in the Ov4 site upon adsorption. Hydrogenation of CO2 to HCOO on the D4 surface is both thermodynamically and kinetically favorable. Further hydrogenation of HCOO involves both forming the C–H bond and breaking the C–O bond, ...
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Ye J. et al. Active Oxygen Vacancy Site for Methanol Synthesis from CO2 Hydrogenation on In2O3(110): A DFT Study // ACS Catalysis. 2013. Vol. 3. No. 6. pp. 1296-1306.
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Ye J., Liu C. J., Mei D., Ge Q. Active Oxygen Vacancy Site for Methanol Synthesis from CO2 Hydrogenation on In2O3(110): A DFT Study // ACS Catalysis. 2013. Vol. 3. No. 6. pp. 1296-1306.
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TY - JOUR
DO - 10.1021/cs400132a
UR - https://doi.org/10.1021/cs400132a
TI - Active Oxygen Vacancy Site for Methanol Synthesis from CO2 Hydrogenation on In2O3(110): A DFT Study
T2 - ACS Catalysis
AU - Ye, Jingyun
AU - Liu, Chang Jun
AU - Mei, Donghai
AU - Ge, Qingfeng
PY - 2013
DA - 2013/05/15
PB - American Chemical Society (ACS)
SP - 1296-1306
IS - 6
VL - 3
SN - 2155-5435
ER -
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@article{2013_Ye,
author = {Jingyun Ye and Chang Jun Liu and Donghai Mei and Qingfeng Ge},
title = {Active Oxygen Vacancy Site for Methanol Synthesis from CO2 Hydrogenation on In2O3(110): A DFT Study},
journal = {ACS Catalysis},
year = {2013},
volume = {3},
publisher = {American Chemical Society (ACS)},
month = {may},
url = {https://doi.org/10.1021/cs400132a},
number = {6},
pages = {1296--1306},
doi = {10.1021/cs400132a}
}
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Ye, Jingyun, et al. “Active Oxygen Vacancy Site for Methanol Synthesis from CO2 Hydrogenation on In2O3(110): A DFT Study.” ACS Catalysis, vol. 3, no. 6, May. 2013, pp. 1296-1306. https://doi.org/10.1021/cs400132a.