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Journal ArticleDOI: 10.1080/00268976.2020.1827177

Hydrogen storage on pristine and Li-decorated BC6N monolayer from first-principles insights

04 Mar 2021-Molecular Physics (Taylor & Francis)-Vol. 119, Iss: 5
Abstract: In the study conducted in the present research hydrogen storage properties of pristine and Li-decorated BC6N monolayer are considered by first-principles calculations. It is predicted that the doub...

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Topics: Monolayer (60%), Hydrogen storage (57%)

11 results found

Journal ArticleDOI: 10.1016/J.APSUSC.2021.149383
Yongliang Yong1, Feifei Ren1, Zijia Zhao1, Ruilin Gao1  +3 moreInstitutions (2)
Abstract: Searching for suitable NH3-sensing materials has important scientific significance and application value. Using DFT calculations, the adsorption behaviors, electronic, gas-sensing, and optical properties of NH3 and other common molecules on the BC6N monolayer without and with single vacancy (MV) and Stone-Wales (SW) defects were investigated to fully exploit the possibilities of the BC6N monolayer as a NH3 gas sensor. Our results showed that the pure BC6N monolayer has bad gas-sensing performance for NH3 detection. The BC6N monolayer with MVC, MVN, MVB, and rippled-SW defects are all dynamically stable. The studies on adsorption behaviors (adsorption energy, geometric structures, and adsorption mode), charge transfer, electron density difference, electronic and optical properties indicate that the BC6N monolayer with MVC, MVN, and rippled-SW defects is promising candidates for NH3 sensors, indicating the introduction of monovacancies (MVC, MVN, and rippled-SW) in BC6N monolayer can enhance strongly the NH3-sensing performance.

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Topics: Monolayer (61%), Vacancy defect (51%)

6 Citations

Journal ArticleDOI: 10.1021/ACS.ENERGYFUELS.1C00246
Rezvan Rahimi1, Mohammad Solimannejad1Institutions (1)
06 Apr 2021-Energy & Fuels
Abstract: In the current investigation, the hydrogen storage capability of Li-decorated B2N2 nanosheets is evaluated via periodic first-principles studies The results of the present study show that a double

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Topics: Hydrogen storage (56%)

6 Citations

Journal ArticleDOI: 10.1039/D0NJ05652A
Rezvan Rahimi1, Mohammad Solimannejad1Institutions (1)
Abstract: The expected usage of pristine B4CN3 nanosheets for practical hydrogen storage purpose is analyzed using periodic DFT computations. The results of this study indicated that the desired nanosheet of B4CN3 will form a promising material that can take up to 6H2 molecules with a massive hydrogen storage capacity of 11.0 wt% and adsorption energies between 0.227 and 0.616 eV. Hydrogen desorption from the B4CN3(6H2) framework happens at TD = 291 K and the pressure of one atmosphere, which is under environmental conditions. This is a momentous result, which indicates the potential application of the B4CN3 adsorptive material for practical hydrogen storage purposes.

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Topics: Hydrogen storage (62%), Nanosheet (57%), Adsorption (51%)

5 Citations


76 results found

Journal ArticleDOI: 10.1002/JCC.20495
Stefan Grimme1Institutions (1)
Abstract: A new density functional (DF) of the generalized gradient approximation (GGA) type for general chemistry applications termed B97-D is proposed. It is based on Becke's power-series ansatz from 1997 and is explicitly parameterized by including damped atom-pairwise dispersion corrections of the form C(6) x R(-6). A general computational scheme for the parameters used in this correction has been established and parameters for elements up to xenon and a scaling factor for the dispersion part for several common density functionals (BLYP, PBE, TPSS, B3LYP) are reported. The new functional is tested in comparison with other GGAs and the B3LYP hybrid functional on standard thermochemical benchmark sets, for 40 noncovalently bound complexes, including large stacked aromatic molecules and group II element clusters, and for the computation of molecular geometries. Further cross-validation tests were performed for organometallic reactions and other difficult problems for standard functionals. In summary, it is found that B97-D belongs to one of the most accurate general purpose GGAs, reaching, for example for the G97/2 set of heat of formations, a mean absolute deviation of only 3.8 kcal mol(-1). The performance for noncovalently bound systems including many pure van der Waals complexes is exceptionally good, reaching on the average CCSD(T) accuracy. The basic strategy in the development to restrict the density functional description to shorter electron correlation lengths scales and to describe situations with medium to large interatomic distances by damped C(6) x R(-6) terms seems to be very successful, as demonstrated for some notoriously difficult reactions. As an example, for the isomerization of larger branched to linear alkanes, B97-D is the only DF available that yields the right sign for the energy difference. From a practical point of view, the new functional seems to be quite robust and it is thus suggested as an efficient and accurate quantum chemical method for large systems where dispersion forces are of general importance.

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18,839 Citations

Open accessJournal ArticleDOI: 10.1103/PHYSREVB.46.6671
John P. Perdew1, J. A. Chevary2, S. H. Vosko2, Koblar A. Jackson3  +3 moreInstitutions (4)
15 Sep 1992-Physical Review B
Abstract: Generalized gradient approximations (GGA's) seek to improve upon the accuracy of the local-spin-density (LSD) approximation in electronic-structure calculations. Perdew and Wang have developed a GGA based on real-space cutoff of the spurious long-range components of the second-order gradient expansion for the exchange-correlation hole. We have found that this density functional performs well in numerical tests for a variety of systems: (1) Total energies of 30 atoms are highly accurate. (2) Ionization energies and electron affinities are improved in a statistical sense, although significant interconfigurational and interterm errors remain. (3) Accurate atomization energies are found for seven hydrocarbon molecules, with a rms error per bond of 0.1 eV, compared with 0.7 eV for the LSD approximation and 2.4 eV for the Hartree-Fock approximation. (4) For atoms and molecules, there is a cancellation of error between density functionals for exchange and correlation, which is most striking whenever the Hartree-Fock result is furthest from experiment. (5) The surprising LSD underestimation of the lattice constants of Li and Na by 3--4 % is corrected, and the magnetic ground state of solid Fe is restored. (6) The work function, surface energy (neglecting the long-range contribution), and curvature energy of a metallic surface are all slightly reduced in comparison with LSD. Taking account of the positive long-range contribution, we find surface and curvature energies in good agreement with experimental or exact values. Finally, a way is found to visualize and understand the nonlocality of exchange and correlation, its origins, and its physical effects.

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Topics: Local-density approximation (59%), Atoms in molecules (53%), Electronic correlation (53%) ... show more

16,870 Citations

Journal ArticleDOI: 10.1063/1.458452
Abstract: A method for accurate and efficient local density functional calculations (LDF) on molecules is described and presented with results The method, Dmol for short, uses fast convergent three‐dimensional numerical integrations to calculate the matrix elements occurring in the Ritz variation method The flexibility of the integration technique opens the way to use the most efficient variational basis sets A practical choice of numerical basis sets is shown with a built‐in capability to reach the LDF dissociation limit exactly Dmol includes also an efficient, exact approach for calculating the electrostatic potential Results on small molecules illustrate present accuracy and error properties of the method Computational effort for this method grows to leading order with the cube of the molecule size Except for the solution of an algebraic eigenvalue problem the method can be refined to quadratic growth for large molecules

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Topics: DMol3 (54%), Ritz method (54%), Numerical analysis (53%) ... show more

7,750 Citations

Journal ArticleDOI: 10.1063/1.1316015
Abstract: Recent extensions of the DMol3 local orbital density functional method for band structure calculations of insulating and metallic solids are described. Furthermore the method for calculating semilocal pseudopotential matrix elements and basis functions are detailed together with other unpublished parts of the methodology pertaining to gradient functionals and local orbital basis sets. The method is applied to calculations of the enthalpy of formation of a set of molecules and solids. We find that the present numerical localized basis sets yield improved results as compared to previous results for the same functionals. Enthalpies for the formation of H, N, O, F, Cl, and C, Si, S atoms from the thermodynamic reference states are calculated at the same level of theory. It is found that the performance in predicting molecular enthalpies of formation is markedly improved for the Perdew–Burke–Ernzerhof [Phys. Rev. Lett. 77, 3865 (1996)] functional.

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Topics: Density functional theory (57%), DMol3 (55%), Pseudopotential (53%) ... show more

7,255 Citations