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Scanned-energy mode photoelectron diffraction results show the adsorption site of molecular water on TiO2(110) to be atop under-coordinated surface Ti atoms, confirming the results of total energy calculations and STM imaging. However, the Ti-Owater bond length is 2.21±0.02 Å, much longer than Ti-O bond lengths in strongly chemisorbed species on this surface, but significantly shorter than found in most total energy calculations. The need for theory to describe this weak bond effectively may be a key factor in the controversial problem of understanding this important surface reaction system

physical review letters

Adsorption Bond Length for<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi mathvariant="normal">H</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mi mathvariant="normal">O</mml:mi></mml:math>on<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi>TiO</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:mn>110</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:math>: A Key Parameter for Theoretical …

Adsorption Bond Length forH2OonTiO2(110): A Key Parameter for Theoretical …