Hydrogen incorporation and storage in well-defined nanocrystals of anatase titanium dioxide

Chenghua Sun; Yi Jia; Xiao Hua Yang; Hua Gui Yang; Xiangdong Yao; Gao Qing Lu; Annabella Selloni; Sean C. Smith

doi:10.1021/jp210472p

Hydrogen incorporation and storage in well-defined nanocrystals of anatase titanium dioxide

Chenghua Sun, Yi Jia, Xiao Hua Yang, Hua Gui Yang, Xiangdong Yao, Gao Qing Lu, Annabella Selloni, Sean C. Smith

Research output: Contribution to journal › Article › peer-review

100 Scopus citations

Abstract

Hydrogen incorporation into well-defined nanocrystals of anatase titanium dioxide (TiO ₂) has been investigated by a combination of experimental studies and density functional theory (DFT) calculations. The hydrogenation of TiO ₂ nanocrystals was determined at 450 °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 TiO ₂ 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).

Original language	English (US)
Pages (from-to)	25590-25594
Number of pages	5
Journal	Journal of Physical Chemistry C
Volume	115
Issue number	51
DOIs	https://doi.org/10.1021/jp210472p
State	Published - Dec 29 2011

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
General Energy
Physical and Theoretical Chemistry
Surfaces, Coatings and Films

Access to Document

10.1021/jp210472p

Cite this

@article{c177cfae662a43a2b71f7da466d8c9dd,

title = "Hydrogen incorporation and storage in well-defined nanocrystals of anatase titanium dioxide",

abstract = "Hydrogen incorporation into well-defined nanocrystals of anatase titanium dioxide (TiO 2) has been investigated by a combination of experimental studies and density functional theory (DFT) calculations. The hydrogenation of TiO 2 nanocrystals was determined at 450 °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 TiO 2 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).",

author = "Chenghua Sun and Yi Jia and Yang, {Xiao Hua} and Yang, {Hua Gui} and Xiangdong Yao and Lu, {Gao Qing} and Annabella Selloni and Smith, {Sean C.}",

year = "2011",

month = dec,

day = "29",

doi = "10.1021/jp210472p",

language = "English (US)",

volume = "115",

pages = "25590--25594",

journal = "Journal of Physical Chemistry C",

issn = "1932-7447",

publisher = "American Chemical Society",

number = "51",

}

TY - JOUR

T1 - Hydrogen incorporation and storage in well-defined nanocrystals of anatase titanium dioxide

AU - Sun, Chenghua

AU - Jia, Yi

AU - Yang, Xiao Hua

AU - Yang, Hua Gui

AU - Yao, Xiangdong

AU - Lu, Gao Qing

AU - Selloni, Annabella

AU - Smith, Sean C.

PY - 2011/12/29

Y1 - 2011/12/29

N2 - Hydrogen incorporation into well-defined nanocrystals of anatase titanium dioxide (TiO 2) has been investigated by a combination of experimental studies and density functional theory (DFT) calculations. The hydrogenation of TiO 2 nanocrystals was determined at 450 °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 TiO 2 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).

AB - Hydrogen incorporation into well-defined nanocrystals of anatase titanium dioxide (TiO 2) has been investigated by a combination of experimental studies and density functional theory (DFT) calculations. The hydrogenation of TiO 2 nanocrystals was determined at 450 °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 TiO 2 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).

UR - http://www.scopus.com/inward/record.url?scp=84255173305&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84255173305&partnerID=8YFLogxK

U2 - 10.1021/jp210472p

DO - 10.1021/jp210472p

M3 - Article

AN - SCOPUS:84255173305

SN - 1932-7447

VL - 115

SP - 25590

EP - 25594

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

IS - 51

ER -

Hydrogen incorporation and storage in well-defined nanocrystals of anatase titanium dioxide

Abstract

All Science Journal Classification (ASJC) codes

Access to Document

Other files and links

Fingerprint

Cite this