Interfacial Water

Hai-Ping Cheng, University of Florida, DMR 0804407

First-principles modeling provides valuable insight into molecular scale processes not directly accessible by experiment. Simulation of the steps relevant to hydrogen evolution reactions (HER) can identify reaction mechanisms. Electrons added to the single-wall carbon nanotubes with increasing cathodic potential reduce the reaction barrier. The two hydrogens can be chemisorbed in close proximity on adjacent graphene layers or nanotubes. That circumstance gives a relatively small barrier to this mechanism, which we designate adjacent Tafel (Figure)

Interfacial Water Hai-Ping Cheng, University of Florida, DMR 0804407

Hydrogen evolution and reduction are critical for clean energy application Interfacial waters play very important role in biology, geology, and environmental sciences. Computer code and theoretical method developments are useful for other research areas and fields. Things that happened 2010-2011 Yun-Wen Cheng: Received Ph.D with NSF support, now a postdoc Lan Li: Former postdoc, now an assistant professor Rashid Hamdan: Current Ph.D student on NSF/DMR project Sahar Mirshamsi: Joint the project Chao Cao: Former student and postdoc; obtained a full professorship

1-5: (NSF supported, former and current) Yun-Wen Cheng, Lan Li, Rashid Hamdan, Sahar Mirshamsi, and Chao Cao Other former and current group members: Agapito, Kemper, Palma, Agarwal, Chu, Wu Picture below: A stable water bilayer membrane