Department of Chemical Engineering and Center for Catalytic Science and Technology, University of Delaware, Newark, Delaware 19716, USA.
Nano Lett. 2010 Mar 10;10(3):1041-5. doi: 10.1021/nl904299c.
The design and performance optimization of future nanocatalysts will depend on our understanding of adsorbate-metal interactions. Using first principle calculations, we identify suitable descriptors, namely, the coordination number and curvature angle of the surface Au atoms, capable of predicting the CO binding strength on every site of Au nanoparticles. Our results unravel how the size, shape, and symmetry of nanoparticles affect their electronic properties and, consequently, their interaction with CO. Importantly, these descriptors can be successfully applied to other metals using structural inputs from experiments and/or molecular modeling.
未来纳米催化剂的设计和性能优化将取决于我们对吸附物-金属相互作用的理解。通过第一性原理计算，我们确定了合适的描述符，即表面 Au 原子的配位数和曲率角，这些描述符能够预测 CO 在 Au 纳米粒子每个位点的结合强度。我们的研究结果揭示了纳米粒子的大小、形状和对称性如何影响它们的电子性质，进而影响它们与 CO 的相互作用。重要的是，这些描述符可以使用实验和/或分子建模得到的结构输入成功应用于其他金属。
