期刊
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
卷 53, 期 32, 页码 8316-8319出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201402958
关键词
adsorption energy; coordination numbers; d-band center; nanoparticles; platinum
资金
- EU through the PUMA MIND [FCH-JU-2011-1, SP1-JTI-FCH-2011.1.3, 303419]
- CINES [609, GENCI/CT8]
- CSIC
- ESF through the JAEDoc program
- MINECO [FIS2012-30996]
- ReLiable project - DCSR [11-116792]
Platinum is a prominent catalyst for a multiplicity of reactions because of its high activity and stability. As Pt nanoparticles are normally used to maximize catalyst utilization and to minimize catalyst loading, it is important to rationalize and predict catalytic activity trends in nanoparticles in simple terms, while being able to compare these trends with those of extended surfaces. The trends in the adsorption energies of small oxygen- and hydrogen-containing adsorbates on Pt nanoparticles of various sizes and on extended surfaces were analyzed through DFT calculations by making use of the generalized coordination numbers of the surface sites. This simple and predictive descriptor links the geometric arrangement of a surface to its adsorption properties. It generates linear adsorption-energy trends, captures finite-size effects, and provides more accurate descriptions than d-band centers and usual coordination numbers. Unlike electronic-structure descriptors, which require knowledge of the densities of states, it is calculated manually. Finally, it was shown that an approximate equivalence exists between generalized coordination numbers and d-band centers.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据