A Universal Rule for Organic Ligand Exchange

作者：You, Hongjun^*; Wang, Wenjin; Yang, Shengchun

来源：ACS Applied Materials & Interfaces, 2014, 6(21): 19035-19040.

DOI：10.1021/am504918z

• surface treatment
• adsorption energy
• density functional theory
• length of carbon chain
• catalytic property

Most synthetic routes to high-quality nanocrystals with tunable morphologies predominantly employ long hydro-carbon molecules as ligands, which are detrimental for electronic and catalytic applications. Here, a rule is found that the adsorption energy of an organic ligand is related to its carbon-chain length. Using the density functional theory method, the adsorption energies of some commonly used ligand molecules with different carbon-chain lengths are calculated, including carboxylate, hydroxyl, and amine molecules adsorbed on metal or metal oxide crystal surface. The results indicate that the adsorption energy of the ligand molecule with a long carbon chain is weaker than that of a smaller molecule with same functional group. This rule provides a theoretical support for a new kind of ligand exchange method in which large organic ligand molecules can be exchanged by small molecules with same functional group to improve the catalytic properties.

• 出版日期2014-11-12
• 单位西安交通大学