scholarly journals Excess charge driven dissociative hydrogen adsorption on Ti2O4−

2017 ◽  
Vol 19 (34) ◽  
pp. 23154-23161 ◽  
Author(s):  
Xiaowei Song ◽  
Matias R. Fagiani ◽  
Sreekanta Debnath ◽  
Min Gao ◽  
Satoshi Maeda ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Density Functional Theory Calculations ◽  
Excess Charge ◽  
Functional Theory

The mechanism of dissociative D2 adsorption on Ti2O4− is studied using infrared photodissociation spectroscopy in combination with density functional theory calculations.

scholarly journals Size-dependent trends in the hydrogen evolution activity and electronic structure of MoS2 nanotubes

2021 ◽  
Author(s):  
Charlie Ruffman ◽  
James Thomas Alan Gilmour ◽  
Anna L. Garden
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Hydrogen Evolution ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Density Functional Theory Calculations ◽  
Free Energies ◽  
Functional Theory ◽  
Size Dependent ◽  
First Time

The thermodynamics of hydrogen evolution on MoS2 nanotubes is studied for the first time using periodic density functional theory calculations to obtain hydrogen adsorption free energies (ΔGH ads) on pristine...

scholarly journals A DFT+U investigation of hydrogen adsorption on the LaFeO3(010) surface

2017 ◽  
Vol 19 (10) ◽  
pp. 7399-7409 ◽  
Author(s):  
Isaac W. Boateng ◽  
Richard Tia ◽  
Evans Adei ◽  
Nelson Y. Dzade ◽  
C. Richard A. Catlow ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Adsorption Mechanism ◽  
Hydrogen Adsorption ◽  
Density Functional Theory Calculations ◽  
Nickel Metal ◽  
Functional Theory ◽  
Nickel Metal Hydride ◽  
Lanthanum Ferrite ◽  
Spin Polarized

Lanthanum ferrite (LaFeO3) is a technologically important electrode material for nickel–metal hydride batteries, energy storage and catalysis. In the present study, we have employed spin-polarized density functional theory calculations, with the Hubbard U correction (DFT+U), to unravel the adsorption mechanism of H2 on the LaFeO3(010) surface.

scholarly journals Elucidation of temperature-programmed desorption of high-coverage hydrogen on Pt(211), Pt(221), Pt(533) and Pt(553) based on density functional theory calculations

2019 ◽  
Vol 21 (31) ◽  
pp. 17142-17151 ◽  
Author(s):  
Manuel J. Kolb ◽  
Anna L. Garden ◽  
Cansin Badan ◽  
José A. Garrido Torres ◽  
Egill Skúlason ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Density Functional Theory Calculations ◽  
Temperature Programmed Desorption ◽  
High Coverage ◽  
Functional Theory ◽  
Temperature Programmed

In this work, we compute high-coverage hydrogen adsorption structures on the Pt(211) and Pt(533) surfaces which contain a (100) step and the Pt(221) and Pt(553) surfaces which contain a (111) step and link these to their respective TPD spectra.

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.

scholarly journals Polymorphs of Rb3ScF6: X-ray and Neutron Diffraction, Solid-State NMR, and Density Functional Theory Calculations Study

2021 ◽  
Vol 60 (8) ◽  
pp. 6016-6026
Author(s):  
Aydar Rakhmatullin ◽  
Maxim S. Molokeev ◽  
Graham King ◽  
Ilya B. Polovov ◽  
Konstantin V. Maksimtsev ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Neutron Diffraction ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
X Ray

Graphene adlayer growth between nonepitaxial graphene and Ni(111) substrate: a promising theoretical scheme

2020 ◽  
Author(s):  
Lijuan Meng ◽  
Jinlian Lu ◽  
Yujie Bai ◽  
Lili Liu ◽  
Tang Jingyi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Chemical Vapor Deposition ◽  
Molecular Dynamics Simulations ◽  
Vapor Deposition ◽  
Density Functional ◽  
Chemical Vapor ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Dynamics Simulations

Understanding the fundamentals of chemical vapor deposition bilayer graphene growth is crucial for its synthesis. By employing density functional theory calculations and classical molecular dynamics simulations, we have investigated the...

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