Center for Atomic-scale Materials Design, Department of Physics, Building 307, Technical University of Denmark, DK-2800 Kgs. Lyngby, Denmark.
Phys Chem Chem Phys. 2011 Dec 14;13(46):20760-5. doi: 10.1039/c1cp20547a. Epub 2011 Oct 14.
We analyse the transition state energies for 249 hydrogenation/dehydrogenation reactions of atoms and simple molecules over close-packed and stepped surfaces and nanoparticles of transition metals using Density Functional Theory. Linear energy scaling relations are observed for the transition state structures leading to transition state scaling relations for all the investigated reactions. With a suitable choice of reference systems the transition state scaling relations form a universality class that can be approximated with one single linear relation describing the entire range of reactions over all types of surfaces and nanoclusters.
我们使用密度泛函理论分析了 249 个原子和简单分子在密排和阶梯表面以及过渡金属纳米颗粒上的加氢/脱氢反应的过渡态能。我们观察到过渡态结构的线性能量标度关系,导致所有研究反应的过渡态标度关系。通过选择合适的参考体系,过渡态标度关系形成了一个具有通用性的类,可以用一个单一的线性关系来描述所有类型的表面和纳米团簇上的所有反应。