CO2 Reduction to Renewable Hydrocarbon Fuel—Mimicking Natural Photosynthesis

MRS Advances ◽  
2017 ◽  
Vol 2 (55) ◽  
pp. 3383-3388
Author(s):  
S. Alfalah ◽  
W.M.I. Hassan ◽  
A. Verma ◽  
N. Al.-Hashimi ◽  
M. M. Khader ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Light Absorption ◽  
Density Functional ◽  
Co2 Reduction ◽  
Visible Spectrum ◽  
Hydrocarbon Fuel ◽  
Functional Theory ◽  
Wide Range ◽  
Natural Photosynthesis ◽  
Range Density

AbstractWe report on a wide-range Density Functional Theory (DFT) investigation of the g-C3N4 photocatalysis systems combined with metals/nonmetals, especially those available in plants and involved in the natural photosynthesis process, such as K, Mg, Mn, Mo, Fe, Co, Cr, S and B. It is found that doping increases the range at which light absorption occurs to significantly large regions of the visible spectrum. These findings suggested that the g-C3N4 can be a promising system for the photosynthesis process.

CO2 reduction catalysis by tunable square-planar transition-metal complexes: a theoretical investigation using nitrogen-substituted carbon nanotube models

2017 ◽  
Vol 19 (43) ◽  
pp. 29068-29076 ◽  
Author(s):  
Yu-Te Chan ◽  
Ming-Kang Tsai
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Density Functional ◽  
Co2 Reduction ◽  
Functional Theory ◽  
Square Planar ◽  
Planar Transition

The CO2 reduction capabilities of transition-metal-chelated nitrogen-substituted carbon nanotube models (TM-4N2v-CNT, TM = Fe, Ru, Os, Co, Rh, Ir, Ni, Pt or Cu) are characterized by density functional theory.

Modification on TiO2-a Photosensitive Material

2013 ◽  
Vol 579-580 ◽  
pp. 148-152
Author(s):  
Miao Sun ◽  
Yong Hu ◽  
Hua Guo
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Light Absorption ◽  
Potential Application ◽  
Density Functional ◽  
First Principle ◽  
Functional Theory ◽  
Photosensitive Material ◽  
The Past ◽  
Light Area

TiO2, as photosensitive materials, has attracted much attention owing to its potential application in the solution of environmental pollution during the past decades. Four doped TiO2systems were constructed and studied by using the first principle based Density Functional Theory .The results indicate that P-doped and N-doped TiO2all have better light absorption in the visible light area than pristine TiO2although the band gap of N-doped system reduced less. However, the band gap of F-doped and Cl-doped TiO2increase a little, which causing the absorption to decrease. We suggest from the results that the P atom and N atom are valuable in the modification of TiO2.

Comparative DFT study for molecular geometries and spectra of methyl pheophorbides-a: test of M06-2X and two other functionals

2010 ◽  
Vol 14 (07) ◽  
pp. 592-604 ◽  
Author(s):  
Do Sung Huh ◽  
Sang Joon Choe
Keyword(s):  
Density Functional Theory ◽  
Standard Deviation ◽  
Density Functional ◽  
Visible Spectrum ◽  
Mean Value ◽  
Time Dependent ◽  
Dft Methods ◽  
Functional Theory ◽  
Td Dft ◽  
The Mean

The recent interest in the application of density functional theory (DFT) has prompted us to test several functions in molecular geometries of methyl pheophorbides-a (MPa), an important starting material in photodynamic therapy (PDT). In this study, we report on tests for three popular DFT methods: M06-2X, B3LYP, and LSDA. Based on the standard deviation and the mean value, and by using the difference between optimized calculated value and experimental value in geometries, we drew the following conclusions: M06-2X/6-311+G(d,p) attained the smallest standard deviation of difference among the tested DFT methods in terms of bond length, whereas the standard deviation of bond angle in LSDA/6-311+G(d,p) was the smallest. In terms of absolute value, the mean value of LSDA/6-311+G(d,p) calculation was larger than that of M06-2X/6-311+G(d,p). We found that M06-2X/6-311+G(d,p) gave the best performance for MPa in the molecular geometries. The UV-visible spectrum was calculated with time-dependent density-functional theory (TD-DFT). Time-dependent M06-2X/6-311+G(d,p) gave the best performance for MPa in CH2Cl2 solution. In general, TD-DFT calculations in CH2Cl2 solution were more red-shifted compared with those in the solid state.

Sb-terminated InAs(001)-(2×4) and (2×8) studied using scanning tunneling microscopy and ab initio density functional theory

2001 ◽  
Vol 692 ◽  
Author(s):  
William Barvosa-Carter ◽  
Frank Grosse ◽  
James H. G. Owen ◽  
Jennifer J. Zinck
Keyword(s):  
Density Functional Theory ◽  
Scanning Tunneling Microscopy ◽  
Ab Initio ◽  
Density Functional ◽  
Scanning Tunneling ◽  
Tunneling Microscopy ◽  
Functional Theory ◽  
Subsequent Formation ◽  
Wide Range ◽  
Symmetry Surface

AbstractWe have studied the structure of MBE-grown InAs(001)-(2×4) surfaces exposed to low Sb2 fluxes by scanning tunneling microscopy (STM) and ab initio density functional theory (DFT). Experimentally, we observe an Sb-terminated α2(2×4) phase over a wide range of temperatures (400–510 °C) for low Sb2 flux (<0.1 ML/s), whereas temperature and As2 flux must be carefully controlled to achieve the same As-terminated surface structure. At lower temperatures, we observe indications of an Sb-terminated (2×8) symmetry surface phase, and we report briefly on its proposed structure and stability, as well as its possible role in subsequent formation of the Sb-terminated (1×3) phase found at typical Sb2 fluxes used during heterostructure growth.

Ab Initio Theoretical Studies of Relative Stabilities and IR Spectrum of 5-Methylcytosine Tautomers

2003 ◽  
Vol 2003 (4) ◽  
pp. 195-199 ◽  
Author(s):  
Lida Ghassemzadeh ◽  
Majid Monajjemi ◽  
Karim Zare
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Relative Energy ◽  
Theoretical Studies ◽  
Functional Theory ◽  
Relative Stabilities ◽  
B3lyp Method ◽  
Wide Range ◽  
Good Agreement

The structure and relative energies of the tautomers of 5-methylcytosine in the gasphase and in different solvents are predicted using MP2 and density functional theory methods. The order of stability for these tautomers is C3>C1>C2>C4>C5>C6 calculated by MP2 and C1>C3>C2>C4>C5>C6 calculated by the B3LYP method. Relative energy calculations are performed in wide range of solvent dielectrics and in all solvents the oxo-amino C1 is predicted as the most stable tautomer. The infrared spectra of two dominant tautomers are calculated in the gas phase using HF and density functional theory. Good agreement between calculated (DFT) and experimental harmonic vibrational frequencies is found.

scholarly journals Promises and Challenges of Density Functional Theory in CO2 Reduction

2020 ◽  
Vol 6 (2) ◽  
pp. 190019-190019
Author(s):  
Jenbrie M. Kessete ◽  
Jenbrie M. Kessete ◽  
Taye B. Demissie ◽  
Ahmed M. Mohammed ◽  
Taye B. Demissie ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Co2 Reduction ◽  
Functional Theory
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