Jump to main content
Jump to site search


Effect of Surface Oxygen Vacancy Sites on Ethanol Synthesis from Acetic Acid Hydrogenation on the Defective In2O3(110) Surface

Abstract

Developing new type of low-cost and high-efficiency non-noble metal catalysts is beneficial for industrially massive synthesis of alcohols from carboxylic acids which can obtain from renewable biomass. In this work, the effect of active oxygen vacancies on ethanol synthesis from acetic acid hydrogenation over defective In2O3(110) surfaces has been studied using periodic density functional theory (DFT) calculations. The relative stabilities of six surface oxygen vacancies from Ov1 to Ov6 on In2O3(110) surface were compared. The D1 and D4 surfaces with respective Ov1 and Ov4 oxygen vacancies were chosen to map out the reaction paths from acetic acid to ethanol. A reaction cycle mechanism between the perfect and defective states of the In2O3 surface was found to catalyze the formation of ethanol from acetic acid hydrogenation. The oxygen vacancies on In2O3 surface by H2 reduction play key roles in promoting CH3COO* hydrogenation and C-O bond breaking in acetic acid hydrogenation. The acetic acid, in turn, benefits the creation of oxygen vacancies, meanwhile, the C-O bond breaking of acetic acid refilled the oxygen vacancy and, thereby, sustain the catalytic cycle. The In2O3 based catalysts would be advantageous over traditional noble-metal catalysts in this paper by theoretical analysis.

Back to tab navigation

Publication details

The article was received on 09 Nov 2017, accepted on 07 Feb 2018 and first published on 08 Feb 2018


Article type: Paper
DOI: 10.1039/C7CP07568E
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
  •   Request permissions

    Effect of Surface Oxygen Vacancy Sites on Ethanol Synthesis from Acetic Acid Hydrogenation on the Defective In2O3(110) Surface

    H. Lyu, J. Liu, Y. Chen, G. Li, H. Jiang and M. Zhang, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C7CP07568E

Search articles by author

Spotlight

Advertisements