文献类型：期刊文献

英文题名：Hydrodeoxygenation of butyric acid at multi-functional Nb2O5 catalyst: A density functional theory study

作者：Zhuang, Xiao-Jing[1,2];Xia, Qi-Neng[2,3];Wang, Yan-Qin[2];Tsang, Shik Chi Edman[3];Gong, Xue-Qing[1,2]

机构：[1]East China Univ Sci & Technol, Ctr Computat Chem, Key Lab Adv Mat, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Res Inst Ind Catalysis, Key Lab Adv Mat, Shanghai, Peoples R China;[3]Univ Oxford, Dept Chem, Wolfson Catalysis Ctr, Oxford OX1 3QR, England

年份：2016

卷号：41

期号：41

起止页码：18502

外文期刊名：INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

收录：;EI(收录号：20164603001286);WOS:【SCI-EXPANDED(收录号:WOS:000385598300020)】；

基金：This work was supported by National Natural Science Foundation of China (21573067, 21421004, 21322307, 91545103), "Shu Guang" project of Shanghai Municipal Education Commission and Shanghai Education Development Foundation (13SG30) and the Programme of Introducing Talents of Discipline to Universities (B16017). The authors also thank the computing time in the National Super Computing Center in Jinan.

语种：英文

外文关键词：Nb2O5; Butyric acid; Hydrodeoxygenation; Reductive deoxygenation; Density functional theory

摘要：Fatty acids are important reaction intermediates in catalytic reduction of triglycerides. In this work, we conducted a detailed investigation of the adsorption and hydrodeoxygenation of butyric acid at Nb2O5(001) surface to understand the performance of Nb based catalytic support in biomass conversion by using density functional theory calculations. It has been found that the hydrodeoxygenation process starts with an adsorbed butyrate species in bidentate configuration at both clean and reduced surface with oxygen vacancy. The C-O bond activation facilitated by the interaction of the molecule and the surface Lewis acid can largely suppress the C-C bond cleavage, resulting in a dominant reductive deoxygenation pathway to generate butane. The unique surface structures of Nb2O5 are also found to play an important role in promoting the dissociative adsorption and further hydrogenation of the butyric acid through release of the surface tension. (C) 2016 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.