Machine learning for heterogeneous catalyst design and discovery
Sign Up to like & getrecommendations! Published in 2018 at "Aiche Journal"
DOI: 10.1002/aic.16198
Abstract: Advances in machine learning (ML) are making a large impact in many fields, including: artificial intelligence, materials science, and chemical engineering. Generally, ML tools learn from data to find insights or make fast predictions of… read more here.
Keywords: catalyst; heterogeneous catalyst; machine learning; catalyst design ... See more keywords
Conversion of CO2 to C1 chemicals: Catalyst design, kinetics and mechanism aspects of the reactions
Sign Up to like & getrecommendations! Published in 2020 at "Catalysis Today"
DOI: 10.1016/j.cattod.2019.08.049
Abstract: Abstract The conversion of carbon dioxide, an abundant and inexpensive feedstock to valuable chemicals is a contemporary challenge with multiple facets. There is a need to elucidate the process of utilizing CO2 to gain a… read more here.
Keywords: aspects reactions; co2 chemicals; chemicals catalyst; conversion co2 ... See more keywords
Roads less traveled: Nitrogen reduction reaction catalyst design strategies for improved selectivity
Sign Up to like & getrecommendations! Published in 2021 at "Current Opinion in Electrochemistry"
DOI: 10.1016/j.coelec.2021.100723
Abstract: Abstract Direct electrochemical nitrogen reduction for ammonia production is necessary to reduce the use of fossil fuels from conventional Haber-Bosch methods. Applications of nitrogen reduction electrocatalysts remain inhibited by slow reaction kinetics and low faradaic… read more here.
Keywords: reduction; reaction; nitrogen reduction; catalyst design ... See more keywords
Zeolite catalyst design for the conversion of glucose to furans and other renewable fuels
Sign Up to like & getrecommendations! Published in 2019 at "Fuel"
DOI: 10.1016/j.fuel.2019.115851
Abstract: Abstract The abundance of biomass resources for glucose production coupled with feasibilities for its valorization into furans and other value-added fuels and chemicals undoubtedly infer good opportunities for the industry. We have documented herein a… read more here.
Keywords: glucose furans; catalyst design; conversion glucose; zeolite catalyst ... See more keywords
Oxidative coupling of benzoic acids with alkynes: Catalyst design and selectivity
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Organometallic Chemistry"
DOI: 10.1016/j.jorganchem.2017.11.013
Abstract: Abstract The review covers the mechanism insights and recent achievements in catalyst design for oxidative coupling of benzoic acids and alkynes. This reaction is a straightforward effective approach to synthesis of isocoumarins or naphthalenes. The… read more here.
Keywords: acids alkynes; catalyst design; oxidative coupling; coupling benzoic ... See more keywords
Space-confined catalyst design toward ultrafine Pt nanoparticles with enhanced oxygen reduction activity and durability
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Power Sources"
DOI: 10.1016/j.jpowsour.2020.228607
Abstract: Abstract Carbon supported platinum nanoparticles have been widely used to catalyze oxygen reduction reaction (ORR), however, their real-world applications in polymer electrolyte membrane fuel cells (PEMFCs) is mainly bottlenecked by insufficient catalytic activity and durability… read more here.
Keywords: catalyst design; durability; catalyst; activity ... See more keywords
Computational Ligand Descriptors for Catalyst Design.
Sign Up to like & getrecommendations! Published in 2019 at "Chemical reviews"
DOI: 10.1021/acs.chemrev.8b00588
Abstract: Ligands, especially phosphines and carbenes, can play a key role in modifying and controlling homogeneous organometallic catalysts, and they often provide a convenient approach to fine-tuning the performance of known catalysts. The measurable outcomes of… read more here.
Keywords: catalyst design; ligand descriptors; descriptors catalyst; computational ligand ... See more keywords
Catalyst Design for Selective Hydrodeoxygenation of Glycerol to 1,3-Propanediol
Sign Up to like & getrecommendations! Published in 2020 at "ACS Catalysis"
DOI: 10.1021/acscatal.0c04167
Abstract: Biomass-derived glycerol is an ideal feedstock for replacing fossil resources in manufacturing propanediols (PDOs) via selective hydrodeoxygenation (HDO) because of the high atomic economy. However... read more here.
Keywords: design selective; catalyst design; glycerol propanediol; hydrodeoxygenation glycerol ... See more keywords
Bioinspired, Multidisciplinary, Iterative Catalyst Design Creates the Highest Performance Peroxidase Mimics and the Field of Sustainable Ultradilute Oxidation Catalysis (SUDOC)
Sign Up to like & getrecommendations! Published in 2019 at "ACS Catalysis"
DOI: 10.1021/acscatal.9b01409
Abstract: Oxidation catalysts called NewTAMLs, macrocyclic complexes with TAML carbonamido-N donors replaced by more nucleophile-resistant binders, sulfonamido-N, for example, [Fe{4-NO2C6H3-1,2-(NCOCMe2NSO2)... read more here.
Keywords: catalyst design; oxidation; iterative catalyst; multidisciplinary iterative ... See more keywords
True Reaction Sites on Discharge in Li-O2 Batteries.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.1c09916
Abstract: In the pursuit of an advanced Li-O2 battery, the true reaction sites in the cathode determined its cell performance and the catalyst design. When the first layer of insulating Li2O2 solid is deposited on the… read more here.
Keywords: li2o2; reaction; true reaction; catalyst design ... See more keywords
Functional and Material Properties in Nanocatalyst Design: A Data Handling and Sharing Problem
Sign Up to like & getrecommendations! Published in 2021 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms22105176
Abstract: (1) Background: Properties and descriptors are two forms of molecular in silico representations. Properties can be further divided into functional, e.g., catalyst or drug activity, and material, e.g., X-ray crystal data. Millions of real measured… read more here.
Keywords: data handling; catalyst design; property; handling sharing ... See more keywords