scholarly journals Toward Understanding the Photocatalytic Activity of PbMoO4 Powders with Predominant (111), (100), (011), and (110) Facets. A Combined Experimental and Theoretical Study

2013 ◽  
Vol 117 (41) ◽  
pp. 21382-21395 ◽  
Author(s):  
M. R. D. Bomio ◽  
R. L. Tranquilin ◽  
F. V. Motta ◽  
C. A. Paskocimas ◽  
R. M. Nascimento ◽  
...  
Keyword(s):  
Photocatalytic Activity ◽  
Theoretical Study

A strategy for enhancing the photoactivity of g-C3N4-based single-atom catalysts via sulphur doping: a theoretical study

2021 ◽  
Vol 23 (11) ◽  
pp. 6632-6640
Author(s):  
Yanqing Guo ◽  
Meng Xia ◽  
Mingkun Zhang ◽  
Jing Zou ◽  
Yue You ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Photocatalytic Activity ◽  
Density Functional ◽  
Carbon Nitride ◽  
Theoretical Study ◽  
Density Functional Theory Calculations ◽  
Graphitic Carbon Nitride ◽  
Single Atom ◽  
Functional Theory ◽  
The Density Functional Theory

The sulphur-doping strategy was proposed to enhance the incorporation of single Pt atoms in monolayer graphitic carbon nitride and the density functional theory calculations verified it has superb photocatalytic activity.

scholarly journals Strain Engineering for Tuning the Photocatalytic Activity of Metal-Organic Frameworks-Theoretical Study of the UiO-66 Case

Catalysts ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 264
Author(s):  
Marija Stojković ◽  
Igor A. Pašti
Keyword(s):  
Photocatalytic Activity ◽  
Theoretical Study ◽  
Metal Organic Framework ◽  
Mechanical Strain ◽  
Metal Organic Frameworks ◽  
Gas Storage ◽  
Strain Engineering ◽  
Metal Centers ◽  
Metal Organic ◽  
Photocatalytic Processes

In recent years, the class of metal-organic framework (MOF) materials emerged. These materials’ unique properties can be ascribed to their structure, containing inorganic nodes connected with organic linkers. Due to their porosity and flexibility, MOFs have become suitable for various energy-related applications, including gas storage, hydrogen production and heterogeneous catalysis, and photocatalysis. Using DFT+U calculations, we show that the substitution of metal centers in inorganic nodes and the strain engineering of UiO-66 alters the electronic and optical properties of this material. We show that applying mechanical strain on UiO-66 enables the control of absorption coefficient in the UV-Vis spectrum and the photocatalytic processes’ selectivity when reactants for several photocatalytic processes are present. The presented findings could lead to general strategies for designing novel MOFs for sustainable energy conversion applications.

scholarly journals Strain Engineering for Tuning the Photocatalytic Activity of Metal-Organic Frameworks – Theoretical Study of the UiO-66 Case

2021 ◽  
Author(s):  
Marija Stojković ◽  
Igor A. Pašti
Keyword(s):  
Photocatalytic Activity ◽  
Theoretical Study ◽  
Metal Organic Framework ◽  
Mechanical Strain ◽  
Metal Organic Frameworks ◽  
Gas Storage ◽  
Strain Engineering ◽  
Metal Centers ◽  
Metal Organic ◽  
Photocatalytic Processes

In recent years, the class of metal-organic framework (MOF) materials emerged. These materials' unique properties can be assigned to their structure, containing inorganic nodes connected with organic linkers. Due to their porosity and flexibility, MOFs have become suitable for various energy-related applications, including gas storage, hydrogen production and heterogeneous catalysis, and photocatalysis. Using DFT+U calculations, we show that the substitution of metal centers in inorganic nodes and the strain engineering of UiO-66 alters the electronic and optical properties of this material. We show that applying mechanical strain on UiO-66 enables the control of absorption coefficient in the UV-Vis spectrum and the photocatalytic processes' selectivity when reactants for several photocatalytic processes are present. The presented findings could lead to general strategies for designing novel MOFs for sustainable energy conversion applications.

(Ti/Zr,N) codoped hematite for enhancing the photoelectrochemical activity of water splitting

2015 ◽  
Vol 17 (34) ◽  
pp. 22179-22186 ◽  
Author(s):  
Haijun Pan ◽  
Xiangying Meng ◽  
Dongyan Liu ◽  
Song Li ◽  
Gaowu Qin
Keyword(s):  
Density Functional Theory ◽  
Photocatalytic Activity ◽  
Water Splitting ◽  
First Principles ◽  
Density Functional ◽  
Theoretical Study ◽  
First Principles Calculations ◽  
Photoelectrochemical Activity ◽  
Functional Theory

In this theoretical study, first-principles calculations were carried out to explore the photocatalytic activity of cation (Ti or Zr) and anion (N) compensated codoped hematite based on density functional theory (DFT).

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