Journal
ACS APPLIED MATERIALS & INTERFACES
Volume 6, Issue 21, Pages 19035-19040Publisher
AMER CHEMICAL SOC
DOI: 10.1021/am504918z
Keywords
surface treatment; adsorption energy; density functional theory; length of carbon chain; catalytic property
Funding
- National Natural Science Foundation of China [51201122, 50901056]
- Doctoral Fund for New Teachers [20120201120049]
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available