Density Functional Theory Calculations of the Quantum Capacitance of Graphene Oxide as a Supercapacitor Electrode

ChemPhysChem ◽  
2018 ◽  
Vol 19 (13) ◽  
pp. 1579-1583 ◽  
Author(s):  
Ce Song ◽  
Jinyan Wang ◽  
Zhaoliang Meng ◽  
Fangyuan Hu ◽  
Xigao Jian
Keyword(s):  
Density Functional Theory ◽  
Graphene Oxide ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Quantum Capacitance ◽  
Supercapacitor Electrode ◽  
Functional Theory

Thermo-chemical metastability of multilayer epitaxial graphene oxide: Experiments and density functional theory calculations

2012 ◽  
Vol 1451 ◽  
pp. 39-44
Author(s):  
Si Zhou ◽  
S. Kim ◽  
Y. Hu ◽  
C. Berger ◽  
W. de Heer ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Graphene Oxide ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Epitaxial Graphene ◽  
Great Promise ◽  
Hydroxyl Groups ◽  
Minimal Amount ◽  
Multilayer Graphene ◽  
Functional Theory

ABSTRACTGraphene oxide holds great promise for future applications in nano-technology. The chemistry of this material is not well understood. This understanding is crucial to enable future applications of graphene oxide. In this study, experiments and density functional theory calculations are combined to elucidate the chemical properties of multilayer graphene oxide obtained by oxidizing epitaxial graphene grown on silicon carbide via the Hummers method. This study shows that at room temperature as prepared graphene oxide films exhibit a uniform and homogeneous structure, include a minimal amount of edges and holes, and have an oxidation ratio of about 0.44. The comparison with density-functional calculations shows that graphene oxide includes a minimal amount of intercalated water molecules and well-defined fractions of epoxide and hydroxyl groups.

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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