Electronic Structure and Chemical Properties of Lithium Organics Seen Through the Glasses of Charge Density

2012 ◽  
pp. 101-126 ◽  
Author(s):  
Dirk Leusser
Keyword(s):  
Electronic Structure ◽  
Charge Density ◽  
Chemical Properties ◽  
And Chemical Properties

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.

scholarly journals 2D Materials for Environment, Energy, and Biomedical Applications

2021 ◽  
Vol 2 (10) ◽  
pp. 977-984
Author(s):  
Divya Chauhan ◽  
Mohammad Ashfaq ◽  
Neetu Talreja ◽  
Ramalinga Viswanathan Managalraja
Keyword(s):  
Electronic Structure ◽  
Biomedical Applications ◽  
Short Communication ◽  
Biomedical Application ◽  
2D Materials ◽  
Chemical Properties ◽  
Physical And Chemical Properties ◽  
Energy Environment ◽  
Physical And Chemical ◽  
And Chemical Properties

Recently 2D materials are booming in the field of energy, environment, and biomedical application. Incorporation of metal/non-metal within 2D materials significantly influences the physical and chemical properties, making them intriguing materials for various applications. The advancement of 2D material requires strategic modification by manipulating the electronic structure, which remains a challenge. Herein, we describe 2D materials for the environment, energy, and biomedical application. A predominant aim of this short communication is to summarize the literature on the advanced environment, energy, and biomedical application (especially COVID-19).

scholarly journals Singular analysis and coupled cluster theory

2015 ◽  
Vol 17 (47) ◽  
pp. 31530-31541 ◽  
Author(s):  
Heinz-Jürgen Flad ◽  
Gohar Harutyunyan ◽  
Bert-Wolfgang Schulze
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Chemical Properties ◽  
Coupled Cluster ◽  
Physical And Chemical Properties ◽  
Coupled Cluster Theory ◽  
Primary Motivation ◽  
Singular Analysis ◽  
Physical And Chemical ◽  
And Chemical Properties

The primary motivation for systematic bases in first principles electronic structure simulations is to derive physical and chemical properties of molecules and solids with predetermined accuracy. This requires, however, a detailed asymptotic analysis of singularities.

Electronic structure and chemical properties of Pt overlayers on Nb(110)

1987 ◽  
Vol 35 (8) ◽  
pp. 3734-3739 ◽  
Author(s):  
Xiao-he Pan ◽  
M. W. Ruckman ◽  
Myron Strongin
Keyword(s):  
Electronic Structure ◽  
Chemical Properties ◽  
And Chemical Properties

Electronic Properties of Thin PD Overlayers on Au(111): Relationship to Chemisorption Properties

1985 ◽  
Vol 47 ◽  
Author(s):  
Xinyin Shena ◽  
D. J. Frankel ◽  
J. Hermanson ◽  
G. J. Lapeyre ◽  
R. J. Smith
Keyword(s):  
Electronic Structure ◽  
Single Crystal ◽  
Electronic Properties ◽  
Fermi Energy ◽  
Chemical Properties ◽  
Multilayer Films ◽  
State Density ◽  
Photoemission Spectroscopy ◽  
Co Chemisorption ◽  
And Chemical Properties

ABSTRACTWe present results for the electronic structure and chemical properties of thin Pd films grown epitaxially on Au(lll) single-crystal substrates. Photoemission spectroscopy is used to monitor the development of the Pd d-bands near the Fermi energy (EF ) as a function of overlayer thickness. The state density aF E is relatively small for the single Pd monolayer (ML), but increases monotonically with overlayer thickness, resembling the bulk Pd electronic structure for films thicker than 5 ML. At the same time we observe that the 1 ML Pd film is iner with respect to CO chemisorption, while the multilayer films readily chemisorb CO, similar to bulk Pd. We examine possible models for the inert behavior of the Pd monolayer, based on related slab calculations which show the substrate-induced modification of the electronic structure in the overlayer.

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