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.

γ-Valerolactone-Introduced Controlled-Isomerization of Glucose for Lactic Acid Production over Sn-Beta Catalyst

2021 ◽  
Author(s):  
Xinpeng Zhao ◽  
Zhimin Zhou ◽  
hu luo ◽  
Yanfei Zhang ◽  
Wang Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Lactic Acid ◽  
Dft Calculations ◽  
Acid Production ◽  
Density Functional ◽  
Lactic Acid Production ◽  
Hydrothermal Conversion ◽  
Functional Theory ◽  
Environment Friendly

Combined experiments and density functional theory (DFT) calculations provided insights into the role of the environment-friendly γ-valerolactone (GVL) as a solvent in the hydrothermal conversion of glucose into lactic acid...

Ruthenium-based catalysts for water oxidation: the key role of carboxyl groups as proton acceptors

2020 ◽  
Vol 22 (9) ◽  
pp. 5249-5254 ◽  
Author(s):  
Yuting Liu ◽  
Xiaofang Su ◽  
Wei Guan ◽  
Likai Yan
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Water Oxidation ◽  
Density Functional ◽  
Carboxyl Groups ◽  
Functional Theory

In this work, the mechanism of water oxidation catalyzed by an Ru-based complex [Ru(L)]+ (L = 5,5-chelated 2-carboxy-phen, 2,2′;6′,2′′-terpyridine) was studied by density functional theory (DFT) calculations.

Role of keto–enol tautomerization in a chiral phosphoric acid catalyzed asymmetric thiocarboxylysis of meso-epoxide: a DFT study

2015 ◽  
Vol 13 (45) ◽  
pp. 10981-10985 ◽  
Author(s):  
Manjaly J. Ajitha ◽  
Kuo-Wei Huang
Keyword(s):  
Density Functional Theory ◽  
Phosphoric Acid ◽  
Dft Calculations ◽  
Density Functional ◽  
Dft Study ◽  
Functional Theory ◽  
Chiral Phosphoric Acid ◽  
Acid Catalyzed

The mechanism of a chiral phosphoric acid catalyzed thiocarboxylysis of meso-epoxide was investigated by density functional theory (DFT) calculations (M06-2X).

scholarly journals How easy is CO2 fixation by M–C bond containing complexes (M = Cu, Ni, Co, Rh, Ir)?

2016 ◽  
Vol 3 (1) ◽  
pp. 19-23 ◽  
Author(s):  
Sai V. C. Vummaleti ◽  
Giovanni Talarico ◽  
Steven P. Nolan ◽  
Luigi Cavallo ◽  
Albert Poater
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Co2 Fixation ◽  
Functional Theory

A comparison between different M–C bonds (M = Cu(i), Ni(ii), Co(i), Rh(i) and Ir(i)) has been reported by using density functional theory (DFT) calculations to explore the role of the metal in the fixation or incorporation of CO2 into such complexes.

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).

Mechanistic insight into H2-mediated Ni surface diffusion and deposition to form branched Ni nanocrystals: a theoretical study

2020 ◽  
Vol 22 (41) ◽  
pp. 23869-23877
Author(s):  
Yan Li ◽  
Ning Liu ◽  
Chengna Dai ◽  
Ruinian Xu ◽  
Bin Wu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Ab Initio ◽  
Surface Diffusion ◽  
Density Functional ◽  
Theoretical Study ◽  
Functional Theory ◽  
Mechanistic Insight ◽  
Insight Into

Present work investigates the kinetic role of H2 during Ni surface diffusion and deposition to generate branched Ni nanostructures by employing density functional theory (DFT) calculations and ab initio molecule dynamic (AIMD) simulations.

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 Functional Group Effects on the HOMO–LUMO Gap of g-C3N4

Nanomaterials ◽  
2018 ◽  
Vol 8 (8) ◽  
pp. 589 ◽  
Author(s):  
Hao Li ◽  
Zhien Zhang ◽  
Yulu Liu ◽  
Wanglai Cen ◽  
Xubiao Luo
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Band Gap ◽  
Density Functional ◽  
Carbon Nitride ◽  
Functional Group ◽  
Functional Theory ◽  
Metal Free ◽  
Homo Lumo ◽  
Group Effects

Graphitic carbon nitride (g-C3N4) is a promising semiconductor material which has been widely studied in nanoscience. However, the effect of modifying the performance of g-C3N4 is still under debate. In this communication, we show the size and functional group effects on the g-C3N4 using density functional theory (DFT) calculations. It was found that a molecule with six repeated g-C3N4 units (g-C3N4-6) could be the smallest unit that converges to the limit of its HOMO–LUMO gap. Calculations of g-C3N4-6 with varying numbers of substituted C≡N, C=O, and O−H functional groups show that C≡N and C=O could narrow down the HOMO–LUMO gap, while O−H could slightly raise the gap. This study shows that the change of substituents could tune the band gap of g-C3N4, suggesting that rationally modifying the substituent at the edge of g-C3N4-based materials could help to significantly increase the photocatalytic properties of a metal-free g-C3N4.

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