Reaction probability and kinetics of water splitting on the penta-NiAs2 monolayer from an ab initio molecular dynamics investigation

2020 ◽  
Vol 22 (32) ◽  
pp. 18149-18154
Author(s):  
Thi H. Ho ◽  
Hieu C. Dong ◽  
Viet Q Bui ◽  
Yoshiyuki Kawazoe ◽  
Hung M. Le
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Water Splitting ◽  
Ab Initio Molecular Dynamics ◽  
Reaction Probability ◽  
Dynamics Simulations ◽  
Kinetics Of ◽  
Splitting Process

The reaction probability and kinetics of the water splitting process on the penta-NiAs2 monolayer are studied using ab initio molecular dynamics simulations.

scholarly journals Photocatalytic Water Splitting Cycle in a Dye-Catalyst Supramolecular Complex: Ab Initio Molecular Dynamics Simulations

2019 ◽  
Vol 123 (35) ◽  
pp. 21403-21414 ◽  
Author(s):  
Yang Shao ◽  
Jessica M. de Ruiter ◽  
Huub J. M. de Groot ◽  
Francesco Buda
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Water Splitting ◽  
Supramolecular Complex ◽  
Ab Initio Molecular Dynamics ◽  
Photocatalytic Water Splitting ◽  
Dynamics Simulations

Solvent effects on the decarboxylation of trichloroacetic acid: insights from ab initio molecular dynamics simulations

2018 ◽  
Vol 20 (34) ◽  
pp. 21988-21998 ◽  
Author(s):  
Guilherme C. Q. da Silva ◽  
Thiago M. Cardozo ◽  
Giovanni W. Amarante ◽  
Charlles R. A. Abreu ◽  
Bruno A. C. Horta
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Solvent Effects ◽  
Trichloroacetic Acid ◽  
Ab Initio Molecular Dynamics ◽  
Aprotic Solvents ◽  
Protic Solvents ◽  
Dynamics Simulations ◽  
Kinetics Of

The kinetics of trichloroacetic acid (TCA) decarboxylation strongly depends on the solvent in which it occurs, proceeding faster in polar aprotic solvents compared to protic solvents.

Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations

2000 ◽  
Vol 98 (11) ◽  
pp. 701-707
Author(s):  
Alessandro Sergi, Mauro Ferrario, Francesco Bu
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

The Nature of [PdCl2(C2H4)(H2O)] as an Active Species in the Wacker Process: New Insights from Ab Initio Molecular Dynamics Simulations

2012 ◽  
Vol 18 (18) ◽  
pp. 5612-5619 ◽  
Author(s):  
Gábor Kovács ◽  
András Stirling ◽  
Agustí Lledós ◽  
Gregori Ujaque
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Active Species ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations
Sign in / Sign up

Export Citation Format

Share Document