Catalysis-Hub. org, an open electronic structure database for surface reactions
We present a new open repository for chemical reactions on catalytic surfaces, available at
https://www. catalysis-hub. org. The featured database for surface reactions contains more …
https://www. catalysis-hub. org. The featured database for surface reactions contains more …
High-throughput calculations of catalytic properties of bimetallic alloy surfaces
A comprehensive database of chemical properties on a vast set of transition metal surfaces
has the potential to accelerate the discovery of novel catalytic materials for energy and …
has the potential to accelerate the discovery of novel catalytic materials for energy and …
Graph theory approach to high-throughput surface adsorption structure generation
We present a methodology for graph based enumeration of surfaces and unique chemical
adsorption structures bonded to those surfaces. Utilizing the graph produced from a bulk …
adsorption structures bonded to those surfaces. Utilizing the graph produced from a bulk …
Rhenium‐Loaded TiO2: A Highly Versatile and Chemoselective Catalyst for the Hydrogenation of Carboxylic Acid Derivatives and the N‐Methylation of Amines Using H2 and …
T Toyao, SMAH Siddiki, Y Morita… - … A European Journal, 2017 - Wiley Online Library
Herein, we report a heterogeneous TiO2‐supported Re catalyst (Re/TiO2) that promotes
various selective hydrogenation reactions, which includes the hydrogenation of esters to …
various selective hydrogenation reactions, which includes the hydrogenation of esters to …
Probing the nanoscale driving forces for adsorbate-induced Rh 50 Pd 50 nanoparticle reconstruction via mean-field models of multi-faceted nanoparticles
S Wang, AJR Hensley - Catalysis Science & Technology, 2024 - pubs.rsc.org
Bimetallic catalysts frequently exhibit synergistic performance as compared to their
monometallic constituents but will undergo adsorbate-induced surface segregation and …
monometallic constituents but will undergo adsorbate-induced surface segregation and …
Benchmarking the accuracy of coverage-dependent models: adsorption and desorption of benzene on Pt (1 1 1) and Pt3Sn (1 1 1) from first principles
Bimetallic catalysts have demonstrated properties favorable for upgrading biofuel through
catalytic hydrodeoxygenation. However, the design and optimization of such bimetallic …
catalytic hydrodeoxygenation. However, the design and optimization of such bimetallic …
Perspective on catalytic hydrodeoxygenation of biomass pyrolysis oils: essential roles of Fe-based catalysts
Catalytic fast pyrolysis is the most promising approach for biofuel production due to its
simple process and versatility to handle lignocellulosic biomass feedstocks with varying and …
simple process and versatility to handle lignocellulosic biomass feedstocks with varying and …
One A3B Porphyrin Structure—Three Successful Applications
Porphyrins are versatile structures capable of acting in multiple ways. A mixed substituted
A3B porphyrin, 5-(3-hydroxy-phenyl)-10, 15, 20-tris-(3-methoxy-phenyl)-porphyrin and its Pt …
A3B porphyrin, 5-(3-hydroxy-phenyl)-10, 15, 20-tris-(3-methoxy-phenyl)-porphyrin and its Pt …
Strategies of alloying effect for regulating Pt-based H 2-SCR catalytic activity
Alloying Pt with 3d transition metals results in the d-band center moving away from the Fermi
level, creating compressive strain. The adsorption strength of the reactants should not be too …
level, creating compressive strain. The adsorption strength of the reactants should not be too …
[PDF][PDF] One A3B Porphyrin Structure—Three Successful Applications. Nanomaterials 2022, 12, 1930
Porphyrins are versatile structures capable of acting in multiple ways. A mixed substituted
A3B porphyrin, 5-(3-hydroxy-phenyl)-10, 15, 20-tris-(3-methoxy-phenyl)-porphyrin and its Pt …
A3B porphyrin, 5-(3-hydroxy-phenyl)-10, 15, 20-tris-(3-methoxy-phenyl)-porphyrin and its Pt …