文献类型：期刊文献

英文题名：Hydrogen Incorporation and Storage in Well-Defined Nanocrystals of Anatase Titanium Dioxide

作者：Sun, Chenghua[1,2,3];Jia, Yi[2];Yang, Xiao-Hua[4];Yang, Hua-Gui[4];Yao, Xiangdong[5];Lu, Gao Qing (Max)[2];Selloni, Annabella[3];Smith, Sean C.[6]

机构：[1]Univ Queensland, Ctr Computat Mol Sci, Australia Inst Bioengn & Nanotechnol, Brisbane, Qld 4072, Australia;[2]Univ Queensland, ARC Ctr Excellence Funct Nanomat, Australia Inst Bioengn & Nanotechnol, Brisbane, Qld 4072, Australia;[3]Princeton Univ, Dept Chem, Princeton, NJ 08542 USA;[4]E China Univ Sci & Technol, Key Lab Ultrafine Mat, Minist Educ, Sch Mat Sci & Engn, Shanghai 200237, Peoples R China;[5]Griffith Univ, Queensland Micro & Nanotechnol Ctr, Nathan, Qld 4111, Australia;[6]Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA

年份：2011

卷号：115

期号：51

起止页码：25590

外文期刊名：JOURNAL OF PHYSICAL CHEMISTRY C

收录：;EI(收录号：20115214645761);WOS:【SCI-EXPANDED(收录号:WOS:000298214800047)】；

基金：We are thankful to the Australia Research Council, Queensland Government through Smart Future Fellowship (C.S.) and the University of Queensland Research Excellence Awards (CS.) for financial support of this project. A.S. acknowledges support from DoE-BES, Chemical Sciences, Geosciences and Biosciences Division, Contract No. DE-FG02-05ER15702. The authors acknowledge Ms. Ying Yu for her help in collecting Raman spectra.

语种：英文

外文关键词：Hydrogen storage - Density functional theory - Crystal structure - X ray diffraction - Hydrogenation - Titanium dioxide

摘要：Hydrogen incorporation into well-defined nanocrystals of anatase titanium dioxide (TiO2) has been investigated by a combination of experimental studies and density functional theory (DFT) calculations. The hydrogenation of TiO2 nanocrystals was determined at 450 degrees C with an initial hydrogen pressure of 7.0 MP, and storage capacities of 1.0 wt % and 1.4 wt % were achieved for nanocrystals with predominant (001) and (101) surface terminations, respectively. X-ray diffraction and Raman spectroscopy measurements indicate that the TiO2 crystal structure is very well preserved during the hydrogenation. DFT calculations show that hydrogen occupies the interstitial sites between titanium-oxygen octahedra and the energy barrier for hydrogen incorporation through the anatase (101) surface is lower than that through (001).