TY - JOUR
T1 - First-principles study of formaldehyde adsorption on TiO 2 rutile (110) and anatase (001) surfaces
AU - Liu, Huazhong
AU - Wang, Xiao
AU - Pan, Chunxu
AU - Liew, K. M.
PY - 2012/4/12
Y1 - 2012/4/12
N2 - This study investigated adsorption and reactions of formaldehyde (HCHO) on TiO 2 rutile (110) and anatase (001) surfaces by first-principles calculation. The structure, vibrational frequencies, and electronic properties of the interaction system are studied to investigate the adsorption mechanisms of HCHO on TiO 2 surfaces. It is found that HCHO can chemically adsorb on all surfaces to form into a dioxymethylene structure with O of HCHO bonding to a coordinatively unsaturated surface Ti atom (Ti 4C or Ti 5C) and C bonding to a surface O 2C. The anatase (001) surface is found to be more active in HCHO adsorption with lower adsorption energy and larger charge transfer. In addition, the (1 × 4) reconstructed anatase (001) surfaces are found to have higher adsorption ability and more stable surface properties than that on (1 × 1) unreconstructed ones. These findings indicate that the (001) surface holds the potential for the improvement of sensitivity to reductive HCHO gas, in which the (1 × 4) reconstructed surface may play an important role for further improving gas-sensing properties of TiO 2-based sensors while keeping the stability of them. © 2012 American Chemical Society.
AB - This study investigated adsorption and reactions of formaldehyde (HCHO) on TiO 2 rutile (110) and anatase (001) surfaces by first-principles calculation. The structure, vibrational frequencies, and electronic properties of the interaction system are studied to investigate the adsorption mechanisms of HCHO on TiO 2 surfaces. It is found that HCHO can chemically adsorb on all surfaces to form into a dioxymethylene structure with O of HCHO bonding to a coordinatively unsaturated surface Ti atom (Ti 4C or Ti 5C) and C bonding to a surface O 2C. The anatase (001) surface is found to be more active in HCHO adsorption with lower adsorption energy and larger charge transfer. In addition, the (1 × 4) reconstructed anatase (001) surfaces are found to have higher adsorption ability and more stable surface properties than that on (1 × 1) unreconstructed ones. These findings indicate that the (001) surface holds the potential for the improvement of sensitivity to reductive HCHO gas, in which the (1 × 4) reconstructed surface may play an important role for further improving gas-sensing properties of TiO 2-based sensors while keeping the stability of them. © 2012 American Chemical Society.
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U2 - 10.1021/jp210465u
DO - 10.1021/jp210465u
M3 - RGC 21 - Publication in refereed journal
SN - 1932-7447
VL - 116
SP - 8044
EP - 8053
JO - The Journal of Physical Chemistry C
JF - The Journal of Physical Chemistry C
IS - 14
ER -