Journal
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Volume 53, Issue 18, Pages 4721-4724Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201400066
Keywords
ab initio molecular dynamics; embedding; energy dissipation; hot adatoms; oxygen adsorption
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Funding
- Deutsche Forschungsgemeinschaft
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We present an embedding technique for metallic systems that makes it possible to model energy dissipation into substrate phonons during surface chemical reactions from first principles. The separation of chemical and elastic contributions to the interaction potential provides a quantitative description of both electronic and phononic band structure. Application to the dissociation of O-2 at Pd(100) predicts translationally hot oxygen adsorbates as a consequence of the released adsorption energy (ca.2.6eV). This finding questions the instant thermalization of reaction enthalpies generally assumed in models of heterogeneous catalysis.
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