An ab initio investigation of the adsorption properties of water on binary AlSi clusters

2020 ◽  
Vol 22 (42) ◽  
pp. 24669-24676
Author(s):  
Alexandre C. R. Gomes ◽  
Tiago M. de Souza ◽  
Juarez L. F. Da Silva ◽  
Breno R. L. Galvão
Keyword(s):  
Ab Initio ◽  
Water Splitting ◽  
Water Cluster ◽  
Adsorption Properties ◽  
Cluster Interaction ◽  
Depth Study

Nanoalloys represent potential catalysts for the water splitting reaction. The water–cluster interaction is a key aspect of the process, but is not fully understood. This work provides an in-depth study and insights into the AlxSiy·H2O case.

Ab-initio study on the two-dimensional anisotropic monolayers ScXY (X =S, Se; Y = Cl, Br) for the photocatalytic water splitting applications with high carrier mobilities

2022 ◽  
Author(s):  
Fei-Yang Xu ◽  
Yu Zhou ◽  
tian zhang ◽  
Zhao-Yi Zeng ◽  
Xiang-Rong Chen ◽  
...  
Keyword(s):  
Ab Initio ◽  
Water Splitting ◽  
Hierarchical Structures ◽  
Two Dimensional ◽  
Ab Initio Study ◽  
Photocatalytic Water Splitting ◽  
High Carrier

Metal oxyhalides have been broadly studied recently due to their hierarchical structures and promising functionalities. Herein, a thorough study of newly modeled monolayers ScXY (X = S, Se; Y =...

A flexible supramolecular host with a crowned chair octameric water cluster and highly selective adsorption properties

CrystEngComm ◽  
2010 ◽  
Vol 12 (10) ◽  
pp. 2775 ◽  
Author(s):  
Arpan Hazra ◽  
Prakash Kanoo ◽  
Sudip Mohapatra ◽  
Golam Mostafa ◽  
Tapas Kumar Maji
Keyword(s):  
Water Cluster ◽  
Selective Adsorption ◽  
Adsorption Properties

Ab initio electronic structure study of a model water splitting dimer complex

2015 ◽  
Vol 17 (48) ◽  
pp. 32443-32454 ◽  
Author(s):  
Amendra Fernando ◽  
Christine M. Aikens
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Water Splitting ◽  
Structure Study ◽  
Multiconfigurational Methods ◽  
Model Water ◽  
Ab Initio Electronic Structure

The electronic structure of a model Mn dimer is examined during the water splitting mechanism using multiconfigurational methods.

scholarly journals Ab initio study of aspirin adsorption on single-walled carbon and carbon nitride nanotubes

2017 ◽  
Vol 19 (11) ◽  
pp. 8076-8081 ◽  
Author(s):  
Yongju Lee ◽  
Dae-Gyeon Kwon ◽  
Gunn Kim ◽  
Young-Kyun Kwon
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Acetylsalicylic Acid ◽  
Ab Initio ◽  
Density Functional ◽  
Carbon Nitride ◽  
Adsorption Properties ◽  
Graphitic Carbon Nitride ◽  
Ab Initio Study ◽  
Functional Theory

Using density functional theory, we investigate the adsorption properties of acetylsalicylic acid (aspirin) on the outer surfaces of a (10,0) carbon nanotube (CNT) and a (8,0) triazine-based graphitic carbon nitride nanotube (CNNT).

scholarly journals Understanding charge transport in non-doped pristine and surface passivated hematite (Fe2O3) nanorods under front and backside illumination in the context of light induced water splitting

2016 ◽  
Vol 18 (44) ◽  
pp. 30370-30378 ◽  
Author(s):  
Prince Saurabh Bassi ◽  
Li Xianglin ◽  
Yanan Fang ◽  
Joachim Say Chye Loo ◽  
James Barber ◽  
...  
Keyword(s):  
Charge Transport ◽  
Water Splitting ◽  
Annealing Temperature ◽  
Depth Study ◽  
Hematite Fe2o3

This work reports an in-depth study of the performance of hematite nanorods under back and front illumination while varying the crucial annealing temperature.

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