期刊
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
卷 185, 期 -, 页码 -出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.jpcs.2023.111780
关键词
CaO; Catalyst; Ethyl formate; Adsorption; DFT
The adsorption of ethyl formate on the CaO (001) surface has been analyzed using DFT with Van der Waals corrections. The study reveals a possible adsorption site with a high adsorption energy, and the molecular structure of ethyl formate undergoes stabilization upon adsorption.
Ethyl formate adsorption on CaO (001) is analyzed using Density Functional Theory (DFT) with Van der Waals corrections, implemented through the Vienna ab Initio Simulation Package (VASP). Our calculations reveals a possible adsorption site at low coverage with adsorption energy of -1.21 eV, which is more stable than ethanol and less stable than formic acid. Both molecular oxygens bond to two Ca atoms and the C methyl bonds to a surface oxygen. The analysis of the electronic structure and bonding show a stabilization of ethyl formate as a result of a shift in its states to lower energies, with respect to the gas phase. A relaxed molecular geometry is obtained after adsorption with no dissociation detected. There is a charge transfer (0.20 e) from the adsorbate to the surface. At the same time, H-C (formate) experiences a charge decrease of 0.16 e. The Ca-O in the surface mostly shows a decrease in bond order after adsorption.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据