Hydrogen Evolution from Formic Acid in an Ionic Liquid Solvent: A Mechanistic Study by ab Initio Molecular Dynamics

2011 ◽  
Vol 115 (48) ◽  
pp. 14136-14140 ◽  
Author(s):  
B. L. Bhargava ◽  
Yoshiro Yasaka ◽  
Michael L. Klein
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Formic Acid ◽  
Ab Initio ◽  
Hydrogen Evolution ◽  
Ab Initio Molecular Dynamics ◽  
Mechanistic Study

A prototypical ionic liquid explored by ab initio molecular dynamics and Raman spectroscopy

2013 ◽  
Vol 139 (14) ◽  
pp. 144309 ◽  
Author(s):  
E. Bodo ◽  
A. Sferrazza ◽  
R. Caminiti ◽  
S. Mangialardo ◽  
P. Postorino
Keyword(s):  
Molecular Dynamics ◽  
Raman Spectroscopy ◽  
Ionic Liquid ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics

AN AB INITIO MOLECULAR DYNAMICS STUDY ON THE SOLVATION OF FORMATE ION AND FORMIC ACID IN WATER

2012 ◽  
Vol 11 (05) ◽  
pp. 1019-1032 ◽  
Author(s):  
QIUBO CHEN ◽  
ZHIFENG LIU ◽  
CHEE HOW WONG
Keyword(s):  
Molecular Dynamics ◽  
Formic Acid ◽  
Ab Initio ◽  
Thermal Dissociation ◽  
Ab Initio Molecular Dynamics ◽  
Water Molecules ◽  
Hydrogen Bond Interaction ◽  
Acidic Dissociation ◽  
Partial Dissociation ◽  
Dynamics Simulations

Formate ion and formic acid are linked in water by the equilibrium for the acidic dissociation of formic acid, which as the simplest carboxylic acid is an important model system. In this study, the microscopic details of the solvation around a formate ion and around a formic acid molecule in aqueous solution are explored by ab initio molecular dynamics simulations, at 300, 500, 700, and 900 K. The formate ion exerts a strong influence on the surrounding solvent molecules by hydrogen bonding, which restricts the access of other water molecules. With rising temperature, the hydrogen bonds are disrupted, and the space around formic acid becomes more accessible. Solvation of the formic acid is marked by its partial dissociation to produce a proton, and the hydrogen bond interaction around a formic acid is not as strong as that around a formate ion. The acidic dissociation becomes less favorable as temperature rises, which indicates a lesser catalytic role for the water molecules in the thermal dissociation of formic acid.

Direct ab initio molecular dynamics study of the two photodissociation channels of formic acid

2005 ◽  
Vol 308 (3) ◽  
pp. 325-334 ◽  
Author(s):  
Yuzuru Kurosaki ◽  
Keiichi Yokoyama ◽  
Yoshiaki Teranishi
Keyword(s):  
Molecular Dynamics ◽  
Formic Acid ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics

scholarly journals Ab initio molecular dynamics studies of formic acid dimer colliding with liquid water

2018 ◽  
Vol 20 (36) ◽  
pp. 23717-23725 ◽  
Author(s):  
Vesa Hänninen ◽  
Garold Murdachaew ◽  
Gilbert M. Nathanson ◽  
R. Benny Gerber ◽  
Lauri Halonen
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Formic Acid ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Liquid Water ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics ◽  
Functional Theory ◽  
Dynamics Simulations

Ab initio molecular dynamics simulations of formic acid (FA) dimer colliding with liquid water at 300 K have been performed using density functional theory.

scholarly journals Interface Structure in Li-Metal/[Pyr14][TFSI]-Ionic Liquid System from ab Initio Molecular Dynamics Simulations

2019 ◽  
Vol 10 (16) ◽  
pp. 4577-4586 ◽  
Author(s):  
Boris V. Merinov ◽  
Sergey V. Zybin ◽  
Saber Naserifar ◽  
Sergey Morozov ◽  
Julius Oppenheim ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Interface Structure ◽  
Liquid System ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations
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