Alloy catalysts designed from first principles
Alloy catalysts designed from first principles
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DOI：
10.1038/nmat1223
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发表时间：
2004-11-01
期刊：
影响因子：
41.2
通讯作者：
Mavrikakis, M
中科院分区：
文献类型：
--
作者：
Greeley, J;Mavrikakis, M
从基本原理出发，合理设计纯金属和合金金属催化剂，有可能使催化剂的活性和选择性有较大的提高。一个很有前途的研究领域涉及到近表面合金(NSA)在赋予表面新的催化性能方面的作用。NSA被定义为合金，其中溶质金属存在于主体金属表面附近，其浓度与主体金属不同；在这里，我们使用密度泛函理论计算来介绍一类新的此类合金，它们可以为与氢相关的反应产生优异的催化行为。其中一些NSA与氢原子(H)的结合强度与贵金属(铜、金)一样弱，但同时更容易解离H-2。这套独特的特性可能使这些合金成为制药生产中的低温、高选择性催化剂和坚固耐用的燃料电池阳极。
The rational design of pure and alloy metal catalysts from fundamental principles has the potential to yield catalysts of greatly improved activity and selectivity. A promising area of research concerns the role that near-surface alloys (NSAs) can play in endowing surfaces with novel catalytic properties. NSAs are defined as alloys wherein a solute metal is present near the surface of a host metal in concentrations different from the bulk; here we use density functional theory calculations to introduce a new class of these alloys that can yield superior catalytic behaviour for hydrogen-related reactions. Some of these NSAs bind atomic hydrogen (H) as weakly as the noble metals (Cu, Au) while, at the same time, dissociating H-2 much more easily. This unique set of properties may permit these alloys to serve as low-temperature, highly selective catalysts for pharmaceuticals production and as robust fuel-cell anodes.