Journal
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Volume 58, Issue 6, Pages 1744-1748Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201813037
Keywords
density functional calculations; extended surfaces; metal nanoparticles; noble metals; subsurface carbon
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Funding
- Ministerio de Econom & a y Competitividad (MEC) [CTQ2015-64618-R FEDER, RYC-2012-10129]
- Generalitat de Catalunya [2017SGR13]
- XRQTC grants
- Spanish MINECO [MDM-2017-0767]
- EU Horizon 2020 NOMAD Center of Excellence [676580]
- EU Materials Networking [692146]
- European Regional Development Fund
- Operational Program Science and Education for Smart Growth under contract UNITe [BG05M2OP001-1.001-0004-C01]
- 2015 ICREA Academia Award
- Red EspaCola de Supercomputacion (RES) [QCM-2018-1-0005, QCM-2018-2-0008]
- Bulgarian National Science Fund [DN-09/5]
- Operational programme Science and Education for Smart Growth [BG05M2OP001-2.009-0028]
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Carbon moieties on late transition metals are regarded as poisoning agents in heterogeneous catalysis. Recent studies show the promoting catalytic role of subsurface C atoms in Pd surfaces and their existence in Ni and Pt surfaces. Here energetic and kinetic evidence obtained by accurate simulations on surface and nanoparticle models shows that such subsurface C species are a general issue to consider even in coinage noble-metal systems. Subsurface C is the most stable situation in densely packed (111) surfaces of Cu and Ag, with sinking barriers low enough to be overcome at catalytic working temperatures. Low-coordinated sites at nanoparticle edges and corners further stabilize them, even in Au, with negligible subsurface sinking barriers. The malleability of low-coordinated sites is key in the subsurface C accommodation. The incorporation of C species decreases the electron density of the surrounding metal atoms, thus affecting their chemical and catalytic activity.
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