Journal
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
Volume 109, Issue 26, Pages 10224-10227Publisher
NATL ACAD SCIENCES
DOI: 10.1073/pnas.1203895109
Keywords
heterogeneous catalysis; mode specific chemistry; reaction dynamics
Categories
Funding
- National Natural Science Foundation of China [21133006, 91021010]
- National Science Foundation [CHE-0910828]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [0910828] Funding Source: National Science Foundation
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The dissociative chemisorption of water is an important step in many heterogeneous catalytic processes. Here, the mode selectivity of this process was examined quantum mechanically on a realistic potential energy surface determined by fitting planewave density functional calculations spanning a large configuration space. The quantum dynamics of the surface reaction were characterized by a six-dimensional model including all important internal coordinates of H2O and its distance to the surface. It was found that excitations in all three vibrational modes are capable of enhancing reactivity more effectively than increasing translational energy, consistent with the late transition state in the reaction path.
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