Spin-polarized DFT calculations of elemental effects on hydrogen atom adsorption on FeCrAl (110) surface

2021 ◽  
pp. 152273
Author(s):  
Xiaojing Li ◽  
Yu Ma ◽  
Wenzhong Zhou ◽  
Zhao Liu
Keyword(s):  
Hydrogen Atom ◽  
Dft Calculations ◽  
Spin Polarized

An esr and CIDEP study of the photoreduction of chromone and chromanone and their organometallic radical adducts

1984 ◽  
Vol 62 (1) ◽  
pp. 117-120 ◽  
Author(s):  
Babatunde B. Adeleke ◽  
Douglas Weir ◽  
M. Catherine Depew ◽  
Jeffrey K. S. Wan
Keyword(s):  
Hydrogen Atom ◽  
Triplet State ◽  
Spin Polarized

The esr and CIDEP results show that the photoreduction of chromones and chromanones by phenol and by triethylamine proceeds via a spin polarized T(n,π*) triplet state which abstracts a hydrogen atom from the donor. Both chromone and chromanone are found to be reactive to the addition of organometallic radicals to form some radical adducts, including organotin, organosilicon, and organogermane.

Density functional theory calculations of atomic, electronic and thermodynamic properties of cubic LaCoO3and La1−xSrxCoO3surfaces

RSC Advances ◽  
2015 ◽  
Vol 5 (1) ◽  
pp. 760-769 ◽  
Author(s):  
Shuguang Zhang ◽  
Ning Han ◽  
Xiaoyao Tan
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Dft Calculations ◽  
Phase Diagrams ◽  
Thermodynamic Stability ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Spin Polarized

Spin-polarized DFT calculations were used to investigate the atomic, electronic structures of LaCoO3and La1−xSrxCoO3surfaces. The thermodynamic stability of these surfaces was analyzed with phase diagrams. Influence of Sr-doping was also examined.

A hydrogen-atom transfer mechanism in the oxidation of alcohols by [FeO4]2− in aqueous solution

2018 ◽  
Vol 47 (1) ◽  
pp. 240-245 ◽  
Author(s):  
Jianhui Xie ◽  
Po-Kam Lo ◽  
Chow-Shing Lam ◽  
Kai-Chung Lau ◽  
Tai-Chu Lau
Keyword(s):  
Aqueous Solution ◽  
Hydrogen Atom ◽  
Dft Calculations ◽  
Isotope Effects ◽  
Hydrogen Atom Transfer ◽  
Atom Transfer ◽  
Bond Dissociation Energies ◽  
Dissociation Energies ◽  
Oxidation Of Alcohols ◽  
Deuterium Isotope Effects

The oxidation of alcohols by [FeO4]2− in aqueous solution is found to proceed via a hydrogen atom transfer (HAT) mechanism based on deuterium isotope effects, correlation between rate constants and bond dissociation energies (BDEs) and DFT calculations.

DFT STUDY OF METHYL (CH3) AND HYDROXYL (OH) ADSORPTION ON A GOLD (001) SURFACE

2019 ◽  
Vol 26 (05) ◽  
pp. 1850198 ◽  
Author(s):  
G. B. BOUKA-PIVOTEAU ◽  
M. N’DOLLO ◽  
B. R. MALONDA-BOUNGOU ◽  
B. MALOUMBI ◽  
P. S. MOUSSOUNDA ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Surface Energy ◽  
Dft Calculations ◽  
Adsorption Energy ◽  
Energy Surface ◽  
Geometrical Parameters ◽  
Oh Radical ◽  
Spin Polarized ◽  
Surface Dipole ◽  
Adsorption Energies

We used the DACAPO code with the GGA-PW91 approximation to study the adsorption of methyl (CH3) and hydroxyl (OH) for four- and five-layer gold (Au) (001) slabs. We have determined for each species the best binding site, adsorption energy, the change in the work function, surface energy, surface dipole moment, geometrical parameters and projected density of states (PDOS). We performed spin-unpolarized and spin-polarized DFT calculations for free and adsorbed CH3 and OH species. The most important point is that the spin polarization diminishes the adsorption energies but does not change the geometrical parameters. For the CH3 species, only the top site was found to be stable for different coverages. We found that during the optimization phase, the hollow and bridge sites were found to be unstable. In both cases the CH3 species moves toward the top site. We observe that the adsorption energy decreases when increasing the coverage. However, the OH species was stable in all investigated sites (top, bridge and hollow). We notice that the adsorption energy is dependent on the number of slab layers and the bridge is the best site in adsorption energy. The analysis of the calculated O PDOS of OH radical shows a mixing between the O orbitals and the Au bands.

scholarly journals Tunable spin-polarized band gap in Si2/NiI2 vdW heterostructure

RSC Advances ◽  
2020 ◽  
Vol 10 (15) ◽  
pp. 8927-8935 ◽  
Author(s):  
Douglas Duarte de Vargas ◽  
Rogério José Baierle
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Band Gap ◽  
Electronic Properties ◽  
Density Functional ◽  
Van Der Waals ◽  
Functional Theory ◽  
Spin Polarized ◽  
Structural And Electronic Properties ◽  
Vdw Heterostructure

Using density functional theory (DFT) calculations we investigate the structural and electronic properties of a heterogeneous van der Waals (vdW) structure consisting of silicene and NiI2 single layers.

scholarly journals Properties of Reaction Intermediates from Unzipping Nanotubes via the Diketone Formation: A Computational Study

2012 ◽  
Vol 2012 ◽  
pp. 1-10 ◽  
Author(s):  
Takashi Yumura ◽  
Toshiyuki Kanemitsu
Keyword(s):  
Dft Calculations ◽  
Density Functional ◽  
Computational Study ◽  
Tube Axis ◽  
Reaction Intermediates ◽  
Frontier Orbitals ◽  
Functional Theory ◽  
Large Hole ◽  
Armchair Nanotubes ◽  
Spin Polarized

We investigated properties of an armchair nanotube attached by specific numbers of diketone groups along the tube axis using density functional theory (DFT) calculations. The results from DFT calculations show that multiple diketone attachments into an armchair nanotube cleave the CC bonds along the tube axis, forming a large hole. Then, the six-membered rings surrounding the hole are planarized, and zigzag edges appear. Due to these geometrical changes, the functionalized armchair nanotubes exhibit properties similar to those in corresponding graphene ribbons with zigzag edges. For example, diketone-attached nanotubes have a spin-polarized ground state with frontier orbitals whose amplitudes are localized at diketone O atoms. As a consequence of the existence of the localized orbitals, unpaired electrons appear only on the diketone O atoms in an armchair nanotube.

Exploring the structure, bonding and stability of noble gas compounds promoted by superhalogens. A case study on HNgMX3 (Ng = Ar–Rn, M = Be–Ca, X = F–Br) via combined high-level ab initio and DFT calculations

2019 ◽  
Vol 21 (35) ◽  
pp. 19104-19114 ◽  
Author(s):  
Lin-Yu Wu ◽  
Jin-Feng Li ◽  
Ru-Fang Zhao ◽  
Lan Luo ◽  
Yong-Cheng Wang ◽  
...  
Keyword(s):  
Hydrogen Atom ◽  
Dft Calculations ◽  
Ab Initio ◽  
Noble Gas ◽  
High Level ◽  
Ab Initio And Dft

A series of complexes (HNgMX3), formed from superhalogen MX3 (M = Be–Ca and X = F–Br) noble gas (Ar–Rn) and the hydrogen atom, were investigated via combined high-level ab initio and DFT calculations.

Evolutionary search for (M©B16)Q (M = Sc–Ni; Q = 0/−1) clusters: bowl/boat vs. tubular shape

2019 ◽  
Vol 21 (40) ◽  
pp. 22618-22628 ◽  
Author(s):  
Zabiollah Mahdavifar ◽  
Fazel Shojaei
Keyword(s):  
Dft Calculations ◽  
Evolutionary Algorithm ◽  
Evolutionary Search ◽  
Spin Polarized ◽  
Tubular Shape

Via an evolutionary algorithm (USPEX) combined with spin-polarized DFT calculations, it was found that M doping significantly modified the shape of the well-known 2D B16.

Impact of Dopant-induced Ensemble Structure of Hetero Double Atom Catalysts in Electrochemical NH3 Production

2022 ◽  
Author(s):  
Seung-hoon Kim ◽  
Ho Chang Song ◽  
Sung Jong Yoo ◽  
Jonghee Han ◽  
Kwan-Young Lee ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metals ◽  
Dft Calculations ◽  
Density Functional ◽  
Functional Theory ◽  
Spin Polarized ◽  
Ensemble Structure

Using the spin-polarized density functional theory (DFT) calculations, we examined the electrochemical N2 reduction (N2RR) toward NH3 production on the hetero RuM (M = 3d transition metals) double atom catalysts...

Sign in / Sign up

Export Citation Format

Share Document