A DFT/MD mutual iterative method was employed to give insights into the mechanism of voltage generation based on water-fitted single-walled carbon nanotubes (SWCNTs). Our calculations showed that a constant voltage difference of several mV would generate between the two ends of a carbon nanotube, due to interactions between the water dipole chains and charge carriers in the tube. Our work validates this structure of a water-fitted SWCNT as a promising candidate for a synthetic nanoscale power cell, as well as a practical nanopower harvesting device at the atomic level.

This paper was published as: 

 Yuan QZ, Zhao YP. Hydroelectric voltage generation based on water-filled single-walled carbon nanotubes. Journal of the American Chemical Society,131(18):6374-6376(2009)