Parallel Heterogeneous Reactor Systems for Catalyst Screening

In this paper, we explored the synthesis of benzimidazole by the reaction of DMF and o-phenylenediamine. In the process of catalyst screening, we found that 4-amino-3-hydroxybenzoic acid, benzoic acid, and benzene-1,3,5-tricarboxylic acid could catalyze the reaction. Moreover, the calcium 4-amino-3-hydroxybenzoate and CO2 could more effectively catalyze the reaction, the synergistic effect of CO2 and 4-amino-3-hydroxybenzoic acid calcium salt can increase the yield of benzimidazole from 28% to 94%.

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Visualization of spatial electrochemical activity via a combined thermal-electric potentiostat

10.33774/chemrxiv-2021-kk41s ◽

2021 ◽

Author(s):

Hugo-Pieter Iglesias van Montfort ◽

Thomas Burdyny

Keyword(s):

Catalytic Activity ◽

Electrochemical Activity ◽

Spatial Mapping ◽

Catalyst Screening ◽

Co2 Electrolysis

The electrolysis of water, CO2 and N2 provide options for producing fossil-free fuels and feedstocks at global scales. Technological advancements are challenged by the complexity of phenomena spanning broad physical scales (angstroms to meters) and scientific domains. Further, activity is presently quantified indirectly, hindering disambiguation of catalytic and system effects. Here, we present a spatial thermal-electric potentiostat (STEP) which links local electrochemical activity to an associated operando heat signature. The STEP then directly maps catalytic activity with fine resolutions in temperature (10 mK), time (0.2 s) and space (0.1 mm), capturing operational phenomena as they occur. We demonstrate STEP’s potential for catalyst screening, degradation measurements and spatial mapping through water and CO2 electrolysis experiments up to 0.2 A cm-2. We identify rapid catalytic temperature spikes with activity (>10 K at 0.2 A cm-2) and localized activity fluctuations in operation, both which challenge many perceptions of the electrocatalyst and reaction environment during operation.

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

Catalysis Science & Technology ◽

10.1039/c9cy01198f ◽

2019 ◽

Vol 9 (20) ◽

pp. 5763-5773 ◽

Cited By ~ 3

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.

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

Physical Chemistry Chemical Physics ◽

10.1039/c9cp04286e ◽

2019 ◽

Vol 21 (35) ◽

pp. 19269-19280 ◽

Cited By ~ 5

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.

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