scholarly journals Towards rational catalyst design: boosting the rapid prediction of transition-metal activity by improved scaling relations

2019 ◽  
Vol 21 (35) ◽  
pp. 19269-19280 ◽  
Author(s):  
Yalan Wang ◽  
Ling Xiao ◽  
Yanying Qi ◽  
Mehdi Mahmoodinia ◽  
Xiang Feng ◽  
...  
Keyword(s):  
Transition Metal ◽  
Catalyst Activity ◽  
Catalyst Design ◽  
Scaling Relations ◽  
Microkinetic Modeling ◽  
Catalyst Screening ◽  
Rapid Prediction ◽  
Surface Energetics ◽  
Rational Catalyst Design

The improved UBI-QEP+BEP are utilized to rapidly estimate surface energetics, which satisfactorily fit the DFT (BEEF-vdW) values. These energetics are then applied in microkinetic modeling to predict catalyst activity and perform catalyst screening.

Toward rational catalyst design for partial hydrogenation of dimethyl oxalate to methyl glycolate: a descriptor-based microkinetic analysis

2019 ◽  
Vol 9 (20) ◽  
pp. 5763-5773 ◽  
Author(s):  
Wei-Qi Yan ◽  
Jun-Bo Zhang ◽  
Ling Xiao ◽  
Yi-An Zhu ◽  
Yue-Qiang Cao ◽  
...  
Keyword(s):  
Catalyst Design ◽  
Partial Hydrogenation ◽  
Dimethyl Oxalate ◽  
Catalyst Screening ◽  
Methyl Glycolate ◽  
Rational Catalyst Design

A descriptor-based microkinetic analysis has been performed to provide a basis for the catalyst screening for DMO hydrogenation to MG.

Enabling electrochemical reduction of nitrogen to ammonia at ambient conditions through rational catalyst design

2015 ◽  
Vol 17 (7) ◽  
pp. 4909-4918 ◽  
Author(s):  
Younes Abghoui ◽  
Anna L. Garden ◽  
Valtýr Freyr Hlynsson ◽  
Snædís Björgvinsdóttir ◽  
Hrefna Ólafsdóttir ◽  
...  
Keyword(s):  
Transition Metal ◽  
Electrochemical Reduction ◽  
Catalyst Design ◽  
High Yield ◽  
Aqueous Electrolytes ◽  
Metal Nitrides ◽  
Ammonia Production ◽  
Transition Metal Nitrides ◽  
Ambient Conditions ◽  
Rational Catalyst Design

Investigation of transition metal nitrides reveals extremely promising electrocatalysts for high-yield ammonia production in aqueous electrolytes under ambient conditions.

scholarly journals Effect of Composition and Surface Type on Activity of Transition Metal Oxides and Sulfides for CO2 Electrochemical Reduction

2020 ◽  
Author(s):  
Sahithi Ananthaneni ◽  
Rees Rankin
Keyword(s):  
Transition Metal ◽  
Metal Oxides ◽  
Transition Metal Oxides ◽  
Catalyst Activity ◽  
Catalyst Design ◽  
Product Selectivity ◽  
Free Energies ◽  
Intermediate Species ◽  
Catalyst Composition ◽  
Binding Free Energies

Transition metal oxides (TMO) and transition metal sulfides (TMS) are proven to be promising electrocatalysts for CO2RR but there is no clear understanding on catalyst activity or product selectivity based on trends in binding free energies. Therefore, a broader array of TMO and TMS are studied as electrocatalysts for CO2RR thus addressing the gap in this field. This work shows how different types of surface facets with same catalyst composition can fine-tune the binding free energies of intermediate species by modifying the active binding site. Here, catalyst activity for CO2RR towards formation of 4 different products is computed and compared for different materials with (100), (110) and (111) crystal facets and based on this, product selectivity is determined. Optimal catalyst design strategies for this family of materials are developed using the binding free energies of 4 key intermediate species COOH*, CO*, HCO* and H*. In this study, among the materials studied, ZnO zincblende (100) is the material that showed highest catalyst activity towards CO2RR to CH3OH and CH4 while minimizing HER<br>

scholarly journals Effect of Composition and Surface Type on Activity of Transition Metal Oxides and Sulfides for CO2 Electrochemical Reduction

2020 ◽  
Author(s):  
Sahithi Ananthaneni ◽  
Rees Rankin
Keyword(s):  
Transition Metal ◽  
Metal Oxides ◽  
Transition Metal Oxides ◽  
Catalyst Activity ◽  
Catalyst Design ◽  
Product Selectivity ◽  
Free Energies ◽  
Intermediate Species ◽  
Catalyst Composition ◽  
Binding Free Energies

Transition metal oxides (TMO) and transition metal sulfides (TMS) are proven to be promising electrocatalysts for CO2RR but there is no clear understanding on catalyst activity or product selectivity based on trends in binding free energies. Therefore, a broader array of TMO and TMS are studied as electrocatalysts for CO2RR thus addressing the gap in this field. This work shows how different types of surface facets with same catalyst composition can fine-tune the binding free energies of intermediate species by modifying the active binding site. Here, catalyst activity for CO2RR towards formation of 4 different products is computed and compared for different materials with (100), (110) and (111) crystal facets and based on this, product selectivity is determined. Optimal catalyst design strategies for this family of materials are developed using the binding free energies of 4 key intermediate species COOH*, CO*, HCO* and H*. In this study, among the materials studied, ZnO zincblende (100) is the material that showed highest catalyst activity towards CO2RR to CH3OH and CH4 while minimizing HER<br>

Size-dependent properties of transition metal clusters: from molecules to crystals and surfaces – computational studies with the program ParaGauss

2015 ◽  
Vol 17 (43) ◽  
pp. 28463-28483 ◽  
Author(s):  
Thomas M. Soini ◽  
Notker Rösch
Keyword(s):  
Transition Metal ◽  
Metal Clusters ◽  
Scaling Relations ◽  
Computational Studies ◽  
Transition Metal Clusters ◽  
Size Dependent ◽  
Adsorption Complexes

Scaling relations on the basis of accurate DFT results are a useful tool for analyzing size-dependent properties of transition metal clusters and adsorption complexes on such systems.

Descriptor-Based Microkinetic Modeling and Catalyst Screening for CO Hydrogenation

ACS Catalysis ◽  
2021 ◽  
pp. 14545-14560
Author(s):  
Yalan Wang ◽  
Xiaoli Yang ◽  
Ling Xiao ◽  
Yanying Qi ◽  
Jia Yang ◽  
...  
Keyword(s):  
Co Hydrogenation ◽  
Microkinetic Modeling ◽  
Catalyst Screening
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