water splitting

Ab initio reaction dynamics of hydroxyl adsorption on silicon surface.

(a) t=29 fs, initial state, molecule H2O and hydrogenated silicon, with high kinetic energy
(b) t=36 fs, intermediate state, proton transfer from water to silicon surface, formation of H2+
(c ) t=39 fs, intermediate state, reaction by-product, hydrogen molecule generation
(d) t=86 fs, intermediate state, bond formation, electron transfer from hydroxyl to silicon
(e) t=99 fs, final state, equilibrating hydroxyl-to-silicon distance

http://test-www.usd.edu/arts-and-sciences/chemistry/kilin.cfm
http://www.usd.edu/arts-and-sciences/chemistry/dmitri-kilin.cfm

Vienna ab initio simulation package
Density Functional Theory
Bond breaking
bond formation
reaction dynamics
water dissociations
The University of South Dakota 414 E. Clark St. Vermillion SD 57069

Category:

Science & Technology

Tags:

• Hydrogen production
• energy materials
• silicon for microelectronics
• reaction dynamics
• quantum chemistry
• VASP
• silicon contamination
• photovoltaics
• photocatalysis
• photoelectrochemistry
• computer
• math
• DFT
• surface chemistry
• Dmitri Kilin
• ab initio molecular dynamics
• bond breaking
• bond formation
• dissociations