scholarly journals Water Splitting on Multifaceted SrTiO3 Nanocrystals: Computational Study

Catalysts ◽  
2021 ◽  
Vol 11 (11) ◽  
pp. 1326
Author(s):  
Maksim Sokolov ◽  
Yuri A. Mastrikov ◽  
Guntars Zvejnieks ◽  
Dmitry Bocharov ◽  
Eugene A. Kotomin ◽  
...  
Keyword(s):  
Photocatalytic Activity ◽  
Water Splitting ◽  
Water Adsorption ◽  
Flat Surface ◽  
Computational Study ◽  
Dissociative Adsorption ◽  
Adsorption Of Water ◽  
Adsorption Energies ◽  
Underlying Mechanisms ◽  
Experimental Findings

Recent experimental findings suggest that strontium titanate SrTiO3 (STO) photocatalytic activity for water splitting could be improved by creating multifaceted nanoparticles. To understand the underlying mechanisms and energetics, the model for faceted nanoparticles was created. The multifaceted nanoparticles’ surface is considered by us as a combination of flat and “stepped” facets. Ab initio calculations of the adsorption of water and oxygen evolution reaction (OER) intermediates were performed. Our findings suggest that the “slope” part of the step showed a natural similarity to the flat surface, whereas the “ridge” part exhibited significantly different adsorption configurations. On the “slope” region, both molecular and dissociative adsorption modes were possible, whereas on the “ridge”, only dissociative adsorption was observed. Water adsorption energies on the “ridge” ( −1.50 eV) were significantly higher than on the “slope” ( −0.76 eV molecular; −0.83 eV dissociative) or flat surface ( −0.79 eV molecular; −1.09 eV dissociative).

Molecular or dissociative adsorption of water on clean and oxygen pre-covered Ni(111) surfaces

2019 ◽  
Vol 9 (1) ◽  
pp. 199-212 ◽  
Author(s):  
Ling Zhu ◽  
Chunli Liu ◽  
Xiaodong Wen ◽  
Yong-Wang Li ◽  
Haijun Jiao
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Water Adsorption ◽  
Dissociative Adsorption ◽  
Functional Theory ◽  
Adsorption Of Water ◽  
Atomistic Thermodynamics ◽  
Adsorption And Dissociation

Water adsorption and dissociation on clean and oxygen pre-covered Ni(111) surfaces have been computed systematically by using density functional theory and ab initio atomistic thermodynamics.

scholarly journals Vanadium doped CaTiO3 cuboids: Role of vanadium in improving the photocatalytic activity

2021 ◽  
Author(s):  
Harsha Bantawal ◽  
Sandhya U. Shenoy ◽  
Denthaje Krishna Bhat
Keyword(s):  
Photocatalytic Activity ◽  
Water Splitting ◽  
Dye Degradation ◽  
Low Cost ◽  
Physicochemical Stability ◽  
Photocatalytic Dye Degradation

CaTiO3 has attracted enormous interest in the field of photocatalytic dye degradation and water splitting owing to its low cost, excellent physicochemical stability and structural tunability. Herein, we have developed...

scholarly journals On the structural connectivity of large-scale models of brain networks at cellular level

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Giuseppe Giacopelli ◽  
Domenico Tegolo ◽  
Emiliano Spera ◽  
Michele Migliore
Keyword(s):  
Large Scale ◽  
Brain Networks ◽  
Structural Connectivity ◽  
Network Models ◽  
Brain Regions ◽  
Cellular Level ◽  
Scale Model ◽  
Mathematical Framework ◽  
Underlying Mechanisms ◽  
Experimental Findings

AbstractThe brain’s structural connectivity plays a fundamental role in determining how neuron networks generate, process, and transfer information within and between brain regions. The underlying mechanisms are extremely difficult to study experimentally and, in many cases, large-scale model networks are of great help. However, the implementation of these models relies on experimental findings that are often sparse and limited. Their predicting power ultimately depends on how closely a model’s connectivity represents the real system. Here we argue that the data-driven probabilistic rules, widely used to build neuronal network models, may not be appropriate to represent the dynamics of the corresponding biological system. To solve this problem, we propose to use a new mathematical framework able to use sparse and limited experimental data to quantitatively reproduce the structural connectivity of biological brain networks at cellular level.

Visible light-driven novel g-C3N4/NiFe-LDH composite photocatalyst with enhanced photocatalytic activity towards water oxidation and reduction reaction

2015 ◽  
Vol 3 (36) ◽  
pp. 18622-18635 ◽  
Author(s):  
Susanginee Nayak ◽  
Lagnamayee Mohapatra ◽  
Kulamani Parida
Keyword(s):  
Photocatalytic Activity ◽  
Composite Materials ◽  
Visible Light ◽  
Water Splitting ◽  
Visible Light Irradiation ◽  
Water Oxidation ◽  
Reduction Reaction ◽  
Light Irradiation ◽  
Composite Photocatalyst ◽  
Visible Light Driven

Dispersion of exfoliated CN over the surface of exfoliated LDH composite materials, and its photocatalytic water splitting under visible-light irradiation.

Nonaqueous synthesis of TiO2–carbon hybrid nanomaterials with enhanced stable photocatalytic hydrogen production activity

2015 ◽  
Vol 3 (18) ◽  
pp. 10060-10068 ◽  
Author(s):  
Yijun Yang ◽  
Ye Yao ◽  
Liu He ◽  
Yeteng Zhong ◽  
Ying Ma ◽  
...  
Keyword(s):  
Photocatalytic Activity ◽  
Hydrogen Production ◽  
Water Splitting ◽  
Hybrid Nanomaterials ◽  
Photocatalytic Hydrogen Production ◽  
Production Activity ◽  
Nonaqueous Synthesis

Enhanced and stable photocatalytic activity upon water splitting was demonstrated in a series of TiO2–carbon hybrid nanomaterials, which were derived from oleylamine wrapped ultrathin TiO2 nanosheets.

Sign in / Sign up

Export Citation Format

Share Document