Single Metal Atom Catalyst Supported on g-C3N4 for Formic Acid Dehydrogenation: A Combining Density Functional Theory and Machine Learning Study

2021 ◽  
Author(s):  
Xiaomei Zhao ◽  
Li Wang ◽  
Yong Pei
Keyword(s):  
Machine Learning ◽  
Density Functional Theory ◽  
Formic Acid ◽  
Metal Atom ◽  
Density Functional ◽  
Learning Study ◽  
Functional Theory ◽  
Formic Acid Dehydrogenation

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 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.

Predicting the stability of ternary intermetallics with density functional theory and machine learning

2018 ◽  
Vol 148 (24) ◽  
pp. 241728 ◽  
Author(s):  
Jonathan Schmidt ◽  
Liming Chen ◽  
Silvana Botti ◽  
Miguel A. L. Marques
Keyword(s):  
Machine Learning ◽  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
The Stability
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