Properties of Weakly Bound Molecular Oxygen on the Rutile TiO2(110) Surface from Density Functional Theory

2013 ◽  
Vol 117 (33) ◽  
pp. 17151-17158 ◽  
Author(s):  
Bo Zhang ◽  
J. Karl Johnson
Keyword(s):  
Density Functional Theory ◽  
Molecular Oxygen ◽  
Density Functional ◽  
Weakly Bound ◽  
Functional Theory ◽  
Rutile Tio2

scholarly journals Modelling excited states of weakly bound complexes with density functional theory

2014 ◽  
Vol 16 (28) ◽  
pp. 14455-14462 ◽  
Author(s):  
Edward A. Briggs ◽  
Nicholas A. Besley
Keyword(s):  
Density Functional Theory ◽  
Excited States ◽  
Density Functional ◽  
Rydberg State ◽  
Dispersion Correction ◽  
Weakly Bound ◽  
Functional Theory ◽  
Weakly Bound Complexes

Different dispersion correction parameters are required to describe the interaction when the molecule is in an excited Rydberg state.

Theoretical first step towards an understanding of the uranyl ion sorption on the rutile TiO2(110) face: A DFT periodic and cluster study

2006 ◽  
Vol 94 (9-11) ◽  
Author(s):  
H. Perron ◽  
C. Domain ◽  
Jerome Roques ◽  
R. Drot ◽  
E. Simoni ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Uranyl Ion ◽  
Dft Study ◽  
Functional Theory ◽  
Rutile Tio2 ◽  
Ion Sorption ◽  
First Results ◽  
Cluster Density

First results of a periodic and cluster Density Functional Theory (DFT) study of the uranyl ion (UO

Density functional theory (DFT) calculations on the structures and stabilities of [CnO2n+1]2– and [CnO2n+1]X2 polycarbonates containing chainlike (CO2)n units (n = 2–6; X = H or Li)

2011 ◽  
Vol 89 (6) ◽  
pp. 671-687 ◽  
Author(s):  
Pablo J. Bruna ◽  
Friedrich Grein ◽  
Jack Passmore
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Ion Pairs ◽  
Dicarboxylic Acids ◽  
Polarizable Continuum Model ◽  
Weakly Bound ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Weakly Bound Complexes

The structures and stabilities of chainlike (CO2)n (n = 2–6) polycarbonates, where adjacent C atoms are linked by C–O–C bonds, were investigated at the density functional theory (DFT) level (B3PW91/6–311G(2d,p)), including dicarboxylic dianions, [CnO2n+1]2–, and the corresponding acids, [CnO2n+1]H2, and Li salts, [CnO2n+1]Li2. At equilibrium, the most stable systems have Cs, C2, or C2v symmetries. In the gas phase, these dianions are generally metastable with respect to spontaneous ejection of one electron, yet in the presence of counterions they become stabilized, for example, as [CnO2n+1]2–(Li+)2 ion pairs. [CnO2n+1]2– linkages are also stabilized as dicarboxylic acids, [CnO2n+1]H2; we find the latter to have equilibrium conformations of higher symmetry than previously reported in the literature. To the best of our knowledge, none of the [CnO2n+1]X2 (X = Li or H) compounds with n ≥ 2 have been reported in the experimental literature (albeit, the alkyl esters C2O5R2 and C3O7R2 are commercially available). All CO bonds in C2O5X2 to C6O13X2 have single- to double-bond character (≈140–118 pm), indicating that the [CnO2n+1] moieties are held together by strong chemical forces (in contrast to the weakly bound complexes (CO2)n and (CO2)n–, n > 1). Vibrational frequencies were calculated to ensure all conformations were true minima. The IR and Raman intensities show that the high intensity C=O stretching modes (1750 ± 100 cm–1) will help in the spectral characterization of these compounds. Solvation calculations using the polarizable continuum model (PCM) find that C2O52– can be formed via CO32– + CO2 as well as CO3–[Formula: see text], each reaction having ΔG298 < 0 in practically all solvents. This result confirms the experimentally observed large solubility of CO2(g) in molten carbonates, CO3M2 (M = Li, Na, or K). In contrast, starting with n = 2, the reactions [CnO2n+1]2– + CO2 do not proceed spontaneously in any solvent (ΔG298 > 0).

scholarly journals Annealing effects on the structural and dielectric properties of (Nb + In) co-doped rutile TiO2 ceramics

RSC Advances ◽  
2019 ◽  
Vol 9 (15) ◽  
pp. 8364-8368 ◽  
Author(s):  
Lanling Zhao ◽  
Jun Wang ◽  
Zhigang Gai ◽  
Jichao Li ◽  
Jian Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dielectric Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Rutile Tio2 ◽  
Annealing Effects ◽  
Co Doped

Density functional theory calculations were conducted to investigate the electronic structures of rutile Ti16O32, Ti13Nb2InO32, and Ti13Nb2InO31 systems.

scholarly journals Density Functional Theory Study of Atomic and Molecular Oxygen Adsorption on Au Clusters

2011 ◽  
Vol 27 (05) ◽  
pp. 1068-1074 ◽  
Author(s):  
GUO Xiao-Wei ◽  
◽  
TENG Bo-Tao ◽  
YUAN Jin-Huan ◽  
ZHAO Yun ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Molecular Oxygen ◽  
Density Functional ◽  
Oxygen Adsorption ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Au Clusters

Aerobic photolysis of methylcobalamin: structural and electronic properties of the Cbl–O–O–CH3 intermediate

2020 ◽  
Vol 49 (13) ◽  
pp. 4114-4124 ◽  
Author(s):  
Arghya Pratim Ghosh ◽  
Piotr Lodowski ◽  
Aida Bazarganpour ◽  
Marzena Leks ◽  
Pawel M. Kozlowski
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Molecular Oxygen ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Structural And Electronic Properties

Photolysis of methylcobalamin (MeCbl) in the presence of molecular oxygen (O2) has been investigated using density functional theory (DFT) and time-dependent DFT (TD-DFT).

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