An improved method to predict the Wulff shape: An example for Li2CoSiO4

作者：Xu, Ming; Yang, Jinlong; Zheng, Jiaxin^*; Pan, Feng^*

来源：Computational Materials Science, 2017, 137: 113-118.

DOI：10.1016/j.commatsci.2017.05.025

• Wulff construction
• Density functional theory
• Multivariate linear regression
• Li2CoSiO4

The Wulff construction based on surface energy calculations is an effective tool to understand and predict the shape of nanoparticles. Previous surface energy calculation faces the challenge to precisely deal with the dipole electric field in a slab. Here we propose a method that by fitting the calculated surface energies with no dipole electric field through multivariate linear regression, the separate contributions to the surface energy from the cations coordination loss terms on the surface can be obtained. The fitted results can further be used to estimate the surface energies of slabs with dipole electric field directly and accurately. Using this method, the Wulff shapes of three phases of Li2CoSiO4, a kind of materials with great potential for oxygen evolution reaction (OER) electrocatalysts, are precisely constructed.

• 出版日期2017-9
• 单位北京大学深圳研究生院