Active sites in copper proteins an electronic structure overview

2007 ◽  
pp. 1-57 ◽  
Author(s):  
Edward I. Solomon ◽  
Kevin W. Penfield ◽  
Dean E. Wilcox
Keyword(s):  
Electronic Structure ◽  
Active Sites ◽  
Copper Proteins

A novel ligand with –NH2 and –COOH-decorated Co/Fe-based oxide for an efficient overall water splitting: dual modulation roles of active sites and local electronic structure

2020 ◽  
Vol 10 (18) ◽  
pp. 6266-6273
Author(s):  
Yalan Zhang ◽  
Zebin Yu ◽  
Ronghua Jiang ◽  
Jung Huang ◽  
Yanping Hou ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Water Splitting ◽  
Energy Demand ◽  
Active Sites ◽  
Electrode Materials ◽  
Global Energy ◽  
Overall Water Splitting ◽  
Local Electronic Structure ◽  
Electrochemical Water Splitting

Excellent electrochemical water splitting with remarkable durability can provide a solution to satisfy the increasing global energy demand in which the electrode materials play an important role.

Synthetic models for active sites of reduced blue copper proteins: minimal geometric change between two oxidation states for fast self-exchange rate constants

2004 ◽  
Vol 7 (11) ◽  
pp. 1188-1190 ◽  
Author(s):  
Kiyoshi Fujisawa ◽  
Koyu Fujita ◽  
Tatsuya Takahashi ◽  
Nobumasa Kitajima ◽  
Yoshihiko Moro-oka ◽  
...  
Keyword(s):  
Exchange Rate ◽  
Rate Constants ◽  
Active Sites ◽  
Oxidation States ◽  
Copper Proteins ◽  
Blue Copper Proteins ◽  
Blue Copper ◽  
Synthetic Models

Identifying the catalytically active sites on the layered tri-chalcogenide compounds CoPS3 and NiPS3 for efficient hydrogen evolution reaction

2021 ◽  
Author(s):  
Khorsed Alam ◽  
Tisita Das ◽  
Sudip Chakraborty ◽  
Prasenjit Sen
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Active Sites ◽  
Density Functional ◽  
Electronic Structure Calculations ◽  
Functional Theory ◽  
Catalytically Active ◽  
Structure Calculations

Electronic structure calculations based on density functional theory are used to identify the catalytically active sites for the hydrogen evolution reaction on single layers of the two transition metal tri-chalcogenide...

Effects of particle size and edge structure on the electronic structure, spectroscopic features, and chemical properties of Au(111)-supported MoS2 nanoparticles

2016 ◽  
Vol 188 ◽  
pp. 323-343 ◽  
Author(s):  
Albert Bruix ◽  
Jeppe V. Lauritsen ◽  
Bjørk Hammer
Keyword(s):  
Electronic Structure ◽  
Active Sites ◽  
Density Functional ◽  
Computational Models ◽  
Chemical Properties ◽  
Structural Motif ◽  
Edge Structure ◽  
Catalytically Active ◽  
Level Shifts ◽  
And Chemical Properties

Materials based on MoS2 are widely used as catalysts and their structure usually consists of single-layered MoS2 nanoparticles whose edges are known to constitute the catalytically active sites. Methods based on density functional theory are used in this work to calculate the electronic structure of representative computational models of MoS2 nanoparticles supported on Au(111). By considering nanoparticles with different edge-terminations, compositions, and sizes, we describe how the electronic structure, Mo3d core-level shifts, and chemical properties (i.e. H adsorption and S vacancy formation) depend on the MoS2 nanoparticle size and structure. In addition, site-specific properties, largely inaccessible when using only slab models of MoS2 edges, are reported, which reveal that the edge sites are not uniform along the nanoparticle and largely depend on the proximity to the corners of the triangular NPs, especially when interacting with a metallic support. Furthermore, a structural motif where H atoms adsorb favourably in a bridging position between two Mo atoms is proposed as an active site for the hydrogen evolution reaction.

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