Study on key step of 1,3-butadiene formation from ethanol on MgO/SiO2

RSC Advances ◽  
2015 ◽  
Vol 5 (33) ◽  
pp. 25959-25966 ◽  
Author(s):  
Minhua Zhang ◽  
Meixiang Gao ◽  
Jianyue Chen ◽  
Yingzhe Yu
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Adsorption Properties ◽  
Crystal Defects ◽  
Functional Theory ◽  
P Adsorption ◽  
Mgo Surface

Adsorption properties of ethanol on different MgO/SiO2 surfaces were researched using density functional theory and the result is that ethanol is mainly adsorbed on MgO surface. The role of SiO2 in increasing the MgO crystal defects in the MgO/SiO2 has been obtained.

Ab initio investigation of the role of the d-states occupation on the adsorption properties of H2, CO, CH4 and CH3OH on the Fe13, Co13, Ni13 and Cu13 clusters

2021 ◽  
Vol 23 (14) ◽  
pp. 8739-8751
Author(s):  
Priscilla Felício-Sousa ◽  
Karla F. Andriani ◽  
Juarez L. F. Da Silva
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Ab Initio ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Adsorption Properties ◽  
Functional Theory

Here, we report a theoretical investigation, based on density functional theory, into the role of the d-states occupation on the adsorption properties of CH4, CO, H2 and CH3OH on 3d 13-atom transition-metal (TM13) clusters (TM = Fe, Co, Ni, Cu).

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...

On the role of steric and exchange–correlation effects in halogenated complexes

2021 ◽  
Author(s):  
Mojtaba Alipour ◽  
Parisa Fallahzadeh
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Energy Partitioning ◽  
Correlation Effects ◽  
Functional Theory ◽  
Exchange Correlation

Density functional theory formalisms of energy partitioning schemes are utilized to find out what energetic components govern interactions in halogenated complexes.

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