Origin of enhanced visible light driven water splitting by (Rh, Sb)-SrTiO3

2015 ◽  
Vol 17 (23) ◽  
pp. 15274-15283 ◽  
Author(s):  
Brindaban Modak ◽  
Swapan K. Ghosh
Keyword(s):  
Density Functional ◽  
Charge Carriers ◽  
Photoconversion Efficiency ◽  
Electron Hole ◽  
Functional Theory ◽  
Mobility Of Charge Carriers ◽  
Continuous Band ◽  
Visible Light Driven ◽  
Hybrid Density Functional ◽  
Hole Recombination

The origin of enhancement of photoconversion efficiency of Rh-doped SrTiO3 with the codoping of Sb has been investigated using the hybrid density functional theory. Partially occupied t2g subset of Rh 4d orbitals is completely filled in the presence of Sb, resulting in the formation of a continuous band structure. This improves the mobility of charge carriers and reduces the electron–hole recombination rate.

scholarly journals Theoretical Study on Electronic Structure and Optical Performance of Nickel and Nitrogen Codoped Rutile Titanium Dioxide

2014 ◽  
Vol 2014 ◽  
pp. 1-6
Author(s):  
Fei Wang ◽  
Lei Feng ◽  
Dongmei Zhang ◽  
Qingguo Tang ◽  
Jinsheng Liang ◽  
...  
Keyword(s):  
Titanium Dioxide ◽  
Electronic Structure ◽  
Density Functional ◽  
Theoretical Study ◽  
Experimental Studies ◽  
Charge Carriers ◽  
Optical Performance ◽  
Electron Hole ◽  
Functional Theory ◽  
Rutile Titanium Dioxide

The nickel doped, nitrogen doped and nickel + nitrogen codoped rutile titanium dioxide have been investigated by ab initio calculations based on density functional theory. The electronic structure and optical performance of different ions doping models are researched through the obtained results, which reflects that the band gap of nickel and nitrogen codoped system declines apparently; the decrease of electron-hole pairs separation and charge carriers recombination rate becomes more desirable. Moreover, the optical absorption curves of nitrogen and nickel codoped rutile titanium dioxide demonstrate the higher photoresponse for visible-light than that of nickel or nitrogen single doped. The above results could provide theoretical basis for further developing of titanium dioxide photocatalyst and related experimental studies.

scholarly journals Efficient charge separation and visible-light response in bilayer HfS2-based van der Waals heterostructures

RSC Advances ◽  
2018 ◽  
Vol 8 (34) ◽  
pp. 18889-18895 ◽  
Author(s):  
Biao Wang ◽  
Xukai Luo ◽  
Junli Chang ◽  
Xiaorui Chen ◽  
Hongkuan Yuan ◽  
...  
Keyword(s):  
Charge Separation ◽  
Density Functional ◽  
Van Der Waals ◽  
Light Response ◽  
Hybrid Density Functional Theory ◽  
Functional Theory ◽  
Visible Light Response ◽  
Efficient Charge ◽  
Hybrid Density Functional ◽  
Photocatalytic Applications

In this work, we employ hybrid density functional theory to investigate HfS2-based van der Waals (vdW) heterojunctions for highly efficient photovoltaic and photocatalytic applications.

Activity of faujasite supported gold monomer towards water gas shift reaction: hybrid density functional theory/molecular mechanics approach

RSC Advances ◽  
2015 ◽  
Vol 5 (96) ◽  
pp. 78864-78873 ◽  
Author(s):  
Subhi Baishya ◽  
Ramesh Ch. Deka
Keyword(s):  
Density Functional ◽  
Water Gas Shift ◽  
Hybrid Density Functional Theory ◽  
Water Gas Shift Reaction ◽  
Functional Theory ◽  
Cationic Monomer ◽  
Shift Reaction ◽  
Supported Gold ◽  
Water Gas ◽  
Hybrid Density Functional

Neutral gold monomer supported on faujasite (Au0/FAU) exhibits superior catalytic activity towards water gas shift reaction compared to cationic monomer.

scholarly journals The crystalline structure of SrRuO3: Application of hybrid scheme to the density functionals revised for solids

2017 ◽  
Vol 57 (2) ◽  
Author(s):  
Šarūnas Masys ◽  
Valdas Jonauskas
Keyword(s):  
Crystalline Structure ◽  
Density Functional ◽  
Theoretical Modelling ◽  
Density Functionals ◽  
Hybrid Scheme ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Hartree Fock ◽  
Hybrid Density Functional ◽  
Theory Scheme

The crystalline structure of ground-state orthorhombic SrRuO3 is reproduced by applying the hybrid density functional theory scheme to the functionals based on the revised generalized-gradient approximations for solidstate calculations. The amount of Hartree–Fock (HF) exchange energy is varied in the range of 5–20% in order to systematically ascertain the optimum value of HF mixing which in turn ensures the best correspondence to the experimental measurements. Such investigation allows one to expand the set of tools that could be used for the efficient theoretical modelling of, for example, only recently stabilized phases of SrRuO3, helping to resolve issues emerging for the experimentalists.

scholarly journals Molecular bending as a vital step toward transforming planar PAHs to fullerenes and tubular structures

2020 ◽  
Vol 644 ◽  
pp. A146
Author(s):  
Tao Chen ◽  
Yang Wang
Keyword(s):  
Density Functional ◽  
Intermolecular Forces ◽  
Molecular Structures ◽  
Intrinsic Reaction Coordinate ◽  
Functional Theory ◽  
B3lyp Method ◽  
Polycyclic Aromatic ◽  
Chemical Studies ◽  
Quantum Chemical Studies ◽  
Hybrid Density Functional

Context. Polycyclic aromatic hydrocarbons (PAHs) and fullerenes are the largest molecules found in the interstellar medium (ISM). They are abundant and widespread in various astronomical environments. However, the detailed connection between these two species is unknown; in particular, no quantum chemical studies have been performed. Aims. In this work, we investigate a vital step in transforming planar PAHs to fullerenes, that is, the tubulation processes of PAHs. Methods. We used density functional theory for this study. The molecular structures and vibrational frequencies were calculated using the hybrid density functional B3LYP method. To better describe intermolecular forces, we considered Grimme’s dispersion correction in the calculations for this work. Intrinsic reaction coordinate calculations were also performed to confirm that the transition state structures are connected to their corresponding local potential energy surface minima. Results. As expected, we find that it is easier to bend a molecule as it gets longer, whereas it is harder to bend the molecule if it gets “wider” (i.e., with more rows of benzene rings). The change of multiplicity slightly alters the bending energies, while (a complete) dehydrogenation alleviates the bending barrier significantly and facilitates the formation of pentagons, which may act as an indispensable step in the formation of fullerenes in the ISM.

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