Elucidating cation effects in homogeneously catalyzed formic acid dehydrogenation

2019 ◽  
Vol 220 ◽  
pp. 404-413 ◽  
Author(s):  
Nitish Govindarajan ◽  
Evert Jan Meijer
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Formic Acid ◽  
Density Functional ◽  
Explicit Description ◽  
Functional Theory ◽  
Cation Effects ◽  
Pincer Complex ◽  
Formic Acid Dehydrogenation

In this work, we use density functional theory based molecular dynamics with an explicit description of methanol solvent to study the effect of cations on formic acid dehydrogenation catalyzed by a ruthenium PNP pincer complex (RuPNP).

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 Formic acid dehydrogenation over PdNi alloys supported on N-doped carbon: Synergistic effect of Pd-Ni alloying on hydrogen release

2021 ◽  
Author(s):  
Rizcky Tamarany ◽  
Dong Yun Shin ◽  
Sukho Kang ◽  
Hyangsoo Jeong ◽  
Joohoon Kim ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Synergistic Effect ◽  
Formic Acid ◽  
Density Functional ◽  
Hydrogen Release ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Effect Of Pd ◽  
Formic Acid Dehydrogenation ◽  
Nitrogen Doped Carbon

Bimetallic Pd1Nix alloys supported on nitrogen-doped carbon (Pd1Nix/N-C, x = 0.36, 1.3 and 3.7) exhibit higher activities than Pd/N-C towards dehydrogenation of formic acid (HCO2H, FA). Density functional theory (DFT)...

scholarly journals Role of defects in carbon materials during metal-free formic acid dehydrogenation

Nanoscale ◽  
2020 ◽  
Vol 12 (44) ◽  
pp. 22768-22777
Author(s):  
Ilaria Barlocco ◽  
Sofia Capelli ◽  
Xiuyuan Lu ◽  
Simone Tumiati ◽  
Nikolaos Dimitratos ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Formic Acid ◽  
Active Sites ◽  
Density Functional ◽  
Carbon Materials ◽  
Functional Theory ◽  
Metal Free ◽  
Formic Acid Dehydrogenation

A combination of experiments and Density functional theory (DFT) calculations demonstrated that the single vacancies present on the graphitic layers are the only active sites for FA dehydrogenation.

Graphene adlayer growth between nonepitaxial graphene and Ni(111) substrate: a promising theoretical scheme

2020 ◽  
Author(s):  
Lijuan Meng ◽  
Jinlian Lu ◽  
Yujie Bai ◽  
Lili Liu ◽  
Tang Jingyi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Chemical Vapor Deposition ◽  
Molecular Dynamics Simulations ◽  
Vapor Deposition ◽  
Density Functional ◽  
Chemical Vapor ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Dynamics Simulations

Understanding the fundamentals of chemical vapor deposition bilayer graphene growth is crucial for its synthesis. By employing density functional theory calculations and classical molecular dynamics simulations, we have investigated the...

scholarly journals Ab initio molecular dynamics of hydrogen on tungsten surfaces

2021 ◽  
Author(s):  
Alberto Rodríguez-Fernández ◽  
Laurent Bonnet ◽  
Pascal Larrégaray ◽  
Ricardo Díez Muiño
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics ◽  
Dissociation Process ◽  
Functional Theory ◽  
Classical Molecular Dynamics ◽  
Hydrogen Molecules

The dissociation process of hydrogen molecules on W(110) was studied using density functional theory and classical molecular dynamics.

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