Blank voltammetry of hexagonal surfaces of Pt-group metal electrodes: Comparison to density functional theory calculations and ultra-high vacuum experiments on water dissociation

2011 ◽  
Vol 56 (28) ◽  
pp. 10645-10651 ◽  
Author(s):  
Marc T.M. Koper
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
High Vacuum ◽  
Density Functional Theory Calculations ◽  
Ultra High Vacuum ◽  
Water Dissociation ◽  
Metal Electrodes ◽  
Functional Theory ◽  
Group Metal

scholarly journals Water dissociation and association on mirror twin boundaries in two-dimensional MoSe2: insights from density functional theory calculations

2021 ◽  
Author(s):  
Thomas Joseph ◽  
Mahdi Ghorbani-Asl ◽  
Matthias Batzill ◽  
Arkady V Krasheninnikov
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Point Defects ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Water Dissociation ◽  
Water Molecules ◽  
Two Dimensional ◽  
Functional Theory ◽  
Adsorption And Dissociation

The adsorption and dissociation of water molecules on two-dimensional transition metal dichalco- genides (TMDs) is expected to be dominated by point defects, such as vacancies, and edges. At the same...

scholarly journals Catalytic water dissociation by greigite Fe 3 S 4 surfaces: density functional theory study

2016 ◽  
Vol 472 (2188) ◽  
pp. 20160080 ◽  
Author(s):  
A. Roldan ◽  
N. H. de Leeuw
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Iron Sulfide ◽  
Density Functional Theory Calculations ◽  
Sulfide Mineral ◽  
Water Dissociation ◽  
Molecular Adsorption ◽  
Hydroxyl Groups ◽  
Functional Theory ◽  
Production Of Hydrogen

The iron sulfide mineral greigite, Fe 3 S 4 , has shown promising capability as a hydrogenating catalyst, in particular in the reduction of carbon dioxide to produce small organic molecules under mild conditions. We employed density functional theory calculations to investigate the {001},{011} and {111} surfaces of this iron thiospinel material, as well as the production of hydrogen ad-atoms from the dissociation of water molecules on the surfaces. We systematically analysed the adsorption geometries and the electronic structure of both bare and hydroxylated surfaces. The sulfide surfaces presented a higher flexibility than the isomorphic oxide magnetite, Fe 3 O 4 , allowing perpendicular movement of the cations above or below the top atomic sulfur layer. We considered both molecular and dissociative water adsorption processes, and have shown that molecular adsorption is the predominant state on these surfaces from both a thermodynamic and kinetic point of view. We considered a second molecule of water which stabilizes the system mainly by H-bonds, although the dissociation process remains thermodynamically unfavourable. We noted, however, synergistic adsorption effects on the Fe 3 S 4 {001} owing to the presence of hydroxyl groups. We concluded that, in contrast to Fe 3 O 4 , molecular adsorption of water is clearly preferred on greigite surfaces.

Investigating the coverage dependent behaviour of CO on Gd/Pt(111)

2016 ◽  
Vol 18 (43) ◽  
pp. 29732-29739 ◽  
Author(s):  
Elisabeth Therese Ulrikkeholm ◽  
Martin Hangaard Hansen ◽  
Jan Rossmeisl ◽  
Ib Chorkendorff
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
High Vacuum ◽  
Ultra High Vacuum ◽  
Functional Theory ◽  
Dependent Behaviour

The coverage dependent behaviour of CO on a strained Pt surface has been studied using in ultra high vacuum and using density functional theory.

Unexpected high binding energy of CO2 on CH3NH3PbI3 lead-halide organic–inorganic perovskites via bicarbonate formation

2018 ◽  
Vol 54 (71) ◽  
pp. 9949-9952 ◽  
Author(s):  
M. T. Nayakasinghe ◽  
Yulun Han ◽  
N. Sivapragasam ◽  
Dmitri S. Kilin ◽  
U. Burghaus
Keyword(s):  
Density Functional Theory ◽  
Binding Energy ◽  
Density Functional ◽  
High Vacuum ◽  
Ultra High Vacuum ◽  
High Binding Energy ◽  
Functional Theory ◽  
Bicarbonate Formation ◽  
Kinetics Of ◽  
Lead Halide

The adsorption kinetics of CO2 was experimentally characterized in ultra-high vacuum (UHV). In addition, density functional theory (DFT) calculations were included.

Is a Non-Transition Element Nitride Ferromagnet Ever Achievable? Indication of the N-N Pairing Instability

2006 ◽  
Vol 71 (11-12) ◽  
pp. 1525-1531 ◽  
Author(s):  
Wojciech Grochala
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Transition Element ◽  
Density Functional Theory Calculations ◽  
Functional Theory

The enthalpy of four polymorphs of CaN has been scrutinized at 0 and 100 GPa using density functional theory calculations. It is shown that structures of diamagnetic calcium diazenide (Ca2N2) are preferred over the cubic ferromagnetic polymorph (CaN) postulated before, both at 0 and 100 GPa.

scholarly journals Tensor-structured algorithm for reduced-order scaling large-scale Kohn–Sham density functional theory calculations

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Chih-Chuen Lin ◽  
Phani Motamarri ◽  
Vikram Gavini
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Large Scale ◽  
Density Functional Theory Calculations ◽  
System Size ◽  
Real Space ◽  
Functional Theory ◽  
Reduced Order ◽  
Separable Approximation ◽  
Tensor Basis

AbstractWe present a tensor-structured algorithm for efficient large-scale density functional theory (DFT) calculations by constructing a Tucker tensor basis that is adapted to the Kohn–Sham Hamiltonian and localized in real-space. The proposed approach uses an additive separable approximation to the Kohn–Sham Hamiltonian and an L1 localization technique to generate the 1-D localized functions that constitute the Tucker tensor basis. Numerical results show that the resulting Tucker tensor basis exhibits exponential convergence in the ground-state energy with increasing Tucker rank. Further, the proposed tensor-structured algorithm demonstrated sub-quadratic scaling with system-size for both systems with and without a gap, and involving many thousands of atoms. This reduced-order scaling has also resulted in the proposed approach outperforming plane-wave DFT implementation for systems beyond 2000 electrons.

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