Role of hydroxyl groups in the NHx (x = 1-3) Adsorption on the TiO2 anatase (101) surface determined by a first-principles study

Jee Gong Chang, Hsin Tsung Chen, Shin Pon Ju, Hui Lung Chen, Chi-Chuan Hwang

研究成果: Article同行評審

31 引文 斯高帕斯(Scopus)

摘要

A spin-polarized density functional theory calculation was carried out to study the adsorption of NHx species (x = 1-3) on a TiO2 anatase (101) surface with and without hydroxyl groups by using first-principles calculations. It was found that the present hydroxyl group has the effect of significantly enhancing the adsorption of monodentate adsorbates H 2N-Ti(a) compared to that on a bare surface. The nature of the interaction between the adsorbate (NHx) and the hydroxylated or bare surface was analyzed by the Mulliken charge and density of states (DOS) calculations. This facilitation of NH2 is caused by the donation of coadsorbed H filling the nonbonding orbital of NH2, resulting in an electron gain in NH2 from the bonding. In addition, the upper valence band, which originally consisted of the mixing of O 2p and Ti 3d orbitals, has been broadened by the two adjacent H 1s and NH2 -yb orbitals joined to the bottom of the original TiO2 valence band. The results are important to understand the OH effect in heterogeneous catalysis.

原文English
頁(從 - 到)4813-4821
頁數9
期刊Langmuir
26
發行號7
DOIs
出版狀態Published - 2010 4月 6

All Science Journal Classification (ASJC) codes

  • 材料科學(全部)
  • 凝聚態物理學
  • 表面和介面
  • 光譜
  • 電化學

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