Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 113, Issue 15, Pages 6107-6113Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp810161j
Keywords
-
Funding
- National Basic Research Program of China [2007CB310500]
- National High-tech R&D Program of China [2007AA04Z348, 2007AA021803]
- National Natural Science Foundation of China [10772180, 10721202]
Ask authors/readers for more resources
Density functional theory (DFT) calculations were employed to explore the gas-sensing mechanisms of zinc oxide (ZnO) with surface reconstruction taken into consideration. Mix-terminated (10 (1) over bar0) ZnO surfaces were examined. By simulating the adsorption process of various gases, i.e., H-2, NH3, CO, and ethanol (C2H5OH) gases, on the ZnO (10 (1) over bar0) surface, the changes of configuration and electronic structure were compared. Based on these calculations, two gas-sensing mechanisms were proposed and revealed that both surface reconstruction and charge transfer result in a change of electronic conductance of ZnO. Also, the calculations were compared with existing experiments.
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