期刊
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
卷 53, 期 18, 页码 4721-4724出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201400066
关键词
ab initio molecular dynamics; embedding; energy dissipation; hot adatoms; oxygen adsorption
资金
- Deutsche Forschungsgemeinschaft
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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