Catalyst Design for Selective Hydrogenation of Benzene to Cyclohexene through Density Functional Theory and Microkinetic Modeling

ACS Catalysis ◽  
2021 ◽  
pp. 11831-11842
Author(s):  
Haoran He ◽  
Randall J. Meyer ◽  
Robert M. Rioux ◽  
Michael J. Janik
Keyword(s):  
Density Functional Theory ◽  
Selective Hydrogenation ◽  
Density Functional ◽  
Catalyst Design ◽  
Microkinetic Modeling ◽  
Functional Theory

Cost-effective promoter-doped Cu-based bimetallic catalysts for the selective hydrogenation of C2H2 to C2H4: the effect of the promoter on selectivity and activity

2018 ◽  
Vol 20 (25) ◽  
pp. 17487-17496 ◽  
Author(s):  
Riguang Zhang ◽  
Bo Zhao ◽  
Leilei He ◽  
Anjie Wang ◽  
Baojun Wang
Keyword(s):  
Density Functional Theory ◽  
Selective Hydrogenation ◽  
Bimetallic Catalysts ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Cost Effective ◽  
Microkinetic Modeling ◽  
Functional Theory ◽  
Cu Catalysts

Different metal promoter M-modified Cu catalysts have been employed to fully investigate the selective hydrogenation of C2H2 using density functional theory calculations together with microkinetic modeling.

scholarly journals A Density Functional Theory Investigation of the Reaction of Water with Ce2O-

2020 ◽  
Author(s):  
Hassan Harb ◽  
Hrant Hratchian
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Function Theory ◽  
Practical Importance ◽  
Density Function Theory ◽  
Catalyst Design ◽  
Reaction Pathways ◽  
Spin States ◽  
Functional Theory ◽  
Energy Science

<div>Cerium suboxide clusters have been shown to react with water to yield H<sub>2</sub>. Since reactions of metal oxides with water are of great fundamental and practical importance in energy science, detailed study of this reaction can provide new key knowledge for future catalyst design. Using density function theory calculations, we identified and report complete reaction pathways for two spin-states of Ce<sub>2</sub>O<sup>–</sup> reacting with H<sub>2</sub>O. Additionally, examining the molecular orbitals of initial and final cerium oxide clusters, we found that metal d electrons facilitate the reduction of water. This work provides new understanding of this reaction and insights to the reactivity enhancements for cerium-doped surfaces.</div>

scholarly journals A Density Functional Theory Investigation of the Reaction of Water with Ce2O-

2020 ◽  
Author(s):  
Hassan Harb ◽  
Hrant Hratchian
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Function Theory ◽  
Practical Importance ◽  
Density Function Theory ◽  
Catalyst Design ◽  
Reaction Pathways ◽  
Spin States ◽  
Functional Theory ◽  
Energy Science

<div>Cerium suboxide clusters have been shown to react with water to yield H<sub>2</sub>. Since reactions of metal oxides with water are of great fundamental and practical importance in energy science, detailed study of this reaction can provide new key knowledge for future catalyst design. Using density function theory calculations, we identified and report complete reaction pathways for two spin-states of Ce<sub>2</sub>O<sup>–</sup> reacting with H<sub>2</sub>O. Additionally, examining the molecular orbitals of initial and final cerium oxide clusters, we found that metal d electrons facilitate the reduction of water. This work provides new understanding of this reaction and insights to the reactivity enhancements for cerium-doped surfaces.</div>

Intermetallic PdIn catalyst for CO2 hydrogenation to methanol: mechanistic studies with a combined DFT and microkinetic modeling method

2019 ◽  
Vol 9 (21) ◽  
pp. 6102-6113 ◽  
Author(s):  
Panpan Wu ◽  
Bo Yang
Keyword(s):  
Density Functional Theory ◽  
Carbon Monoxide ◽  
Density Functional ◽  
Co2 Hydrogenation ◽  
Modeling Method ◽  
Reaction Pathways ◽  
Mechanistic Studies ◽  
Microkinetic Modeling ◽  
Functional Theory ◽  
Carbon Monoxide Formation

Reaction pathways of methanol and carbon monoxide formation from CO2 hydrogenation over PdIn(110) and (211) with a combined density functional theory and microkinetic modeling approach.

Selective hydrogenation of cinnamaldehyde catalyzed by Co-doped Pt clusters: a density functional theoretical study

RSC Advances ◽  
2016 ◽  
Vol 6 (91) ◽  
pp. 88277-88286 ◽  
Author(s):  
Laicai Li ◽  
Wei Wei ◽  
Wei Wang ◽  
Xiaolan Wang ◽  
Lin Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Selective Hydrogenation ◽  
Density Functional ◽  
Theoretical Study ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Co Doped

The reaction mechanism of the selective hydrogenation of cinnamaldehyde catalyzed by pure Pt clusters and Co-doped Pt clusters was studied by the density functional theory.

Theoretical insights into the promotion effect of subsurface boron for the selective hydrogenation of CO to methanol over Pd catalysts

2016 ◽  
Vol 18 (31) ◽  
pp. 21720-21729 ◽  
Author(s):  
Panpan Wu ◽  
Bo Yang
Keyword(s):  
Density Functional Theory ◽  
Selective Hydrogenation ◽  
Density Functional ◽  
Co Hydrogenation ◽  
Density Functional Theory Calculations ◽  
Pd Catalysts ◽  
Functional Theory ◽  
Promotion Effect ◽  
Hydrogenation Of Co

CO hydrogenation to methanol and methane on both Pd(211) and subsurface boron-modified Pd(211) are studied based on density functional theory calculations.

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