| 2 | Identification of stable adsorption sites and diffusion paths on nanocluster surfaces:an automated scanning algorithm显示文摘The diverse coordination environments on the surfaces of discrete,three-dimensional(3D)nanoclusters contribute significantly to their unique catalytic properties.Identifying the numerous adsorption sites and diffusion paths on these clusters is however tedious and time-consuming,especially for large,asymmetric nanoclusters.Here,we present a simple,automated method for constructing approximate 2D potential energy surfaces for the adsorption of atomic species on the surfaces of 3D nanoclusters with minimal human intervention.These potential energy surfaces fully characterize the important adsorption sites and diffusion paths on the nanocluster surfaces with accuracies similar to current approaches and at comparable computational cost.Our method can treat complex nanoclusters,such as alloy nanoclusters,and accounts for cluster relaxation and adsorbate-induced reconstruction,important for obtaining accurate energetics.Moreover,its highly parallelizable nature is ideal for modern supercomputer architectures. | Tibor Szilvási Benjamin W.J.Chen Manos Mavrikakis | 2019 | npj Computational Materials2019，，1： | 0 |
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