scholarly journals Hydrogen adsorption mechanism of MOF-74 metal–organic frameworks: an insight from first principles calculations

RSC Advances ◽  
2020 ◽  
Vol 10 (72) ◽  
pp. 43940-43949
Author(s):  
Trang Nguyen-Thuy ◽  
Phong Le-Hoang ◽  
Nam Hoang Vu ◽  
Thong Nguyen-Minh Le ◽  
Tan Le Hoang Doan ◽  
...  
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Adsorption Mechanism ◽  
Hydrogen Adsorption ◽  
Metal Organic Frameworks ◽  
Dft Method ◽  
First Principles Calculations ◽  
Microscopic Mechanism ◽  
Functional Theory ◽  
Metal Organic

The microscopic mechanism of the H2 adsorption of two Mg-MOF-74 isoreticular frameworks, one with a benzenedicarboxylate linker and the other with a dihydroxyfumarate linker, were studied on the basis of density functional theory (DFT) method.

scholarly journals Screening for high-spin metal organic frameworks (MOFs): density functional theory study on DUT-8(M1,M2) (with Mi = V,…,Cu)

2016 ◽  
Vol 18 (11) ◽  
pp. 8075-8080 ◽  
Author(s):  
Sebastian Schwalbe ◽  
Kai Trepte ◽  
Gotthard Seifert ◽  
Jens Kortus
Keyword(s):  
Density Functional Theory ◽  
High Spin ◽  
First Principles ◽  
Density Functional ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Metal Centers ◽  
Metal Organic

We present a first principles study of low-spin (LS)/high-spin (HS) screening for 3d metal centers in the metal organic framework (MOF) DUT-8(Ni).

First-principles study of oxygen and hydrogen adsorption on Pt(111) and PtML/Pd(111) surfaces

2015 ◽  
Vol 29 (31) ◽  
pp. 1550199 ◽  
Author(s):  
J. L. Nie ◽  
L. Ao ◽  
X. T. Zu
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Chemical Interaction ◽  
Energy Difference ◽  
Covalent Bonding ◽  
Oxygen Molecule ◽  
First Principles Calculations ◽  
Functional Theory

In this paper, first-principles calculations based on density functional theory (DFT) have been performed to investigate the adsorption of oxygen and hydrogen on [Formula: see text] and [Formula: see text] surfaces covered by monolayer (ML) of [Formula: see text]. The results have shown that the oxygen molecule tends to adsorb on fcc site on both surfaces at the coverage of 0.25 ML, which becomes degeneration with hcp site when the coverage increases to 1 ML. For both oxygen and hydrogen, the adsorption on [Formula: see text] surface are stronger than those on [Formula: see text] surface. The adsorption energy difference for oxygen on the two surfaces is [Formula: see text][Formula: see text]0.2 eV at the coverage of 1 ML, which increases to [Formula: see text][Formula: see text]0.6 eV with the coverage decreasing to 0.25 ML. The similar energy difference was also found for hydrogen adsorption. The density of states analysis have demonstrated the chemical interaction of adsorbed oxygen with both pure [Formula: see text] and [Formula: see text] surfaces with certain shift of [Formula: see text] states to lower level compared to isolated oxygen. For hydrogen adsorption, the hybridization of [Formula: see text] with [Formula: see text] states were observed for both surfaces, indicating the covalent bonding component of H–Pt bond.

Structural, electronic and magnetic properties of metal–organic-framework perovskites [AmH][Mn(HCOO)3]: a first-principles study

RSC Advances ◽  
2016 ◽  
Vol 6 (54) ◽  
pp. 48779-48787 ◽  
Author(s):  
Xiangjian Wang ◽  
Gaoyang Gou ◽  
Dawei Wang ◽  
Haiyan Xiao ◽  
Yang Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
First Principles ◽  
Density Functional ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
First Principles Study ◽  
Metal Organic

Novel multiferroic Metal–Organic-Frameworks (MOFs) [AmH][M(HCOO)3] are investigated in structural, electronic and magnetic properties using density functional theory.

Hydrogen Storage in Metal-Organic Frameworks

2013 ◽  
Vol 316-317 ◽  
pp. 946-949 ◽  
Author(s):  
Yue Huang ◽  
San Huang Ke
Keyword(s):  
Crystal Structure ◽  
Hydrogen Storage ◽  
First Principles ◽  
Density Functional ◽  
Good Accuracy ◽  
Metal Organic Frameworks ◽  
Small Fragment ◽  
First Principles Calculations ◽  
Metal Organic ◽  
Vdw Interaction

Understanding of the physisorption of H2 in metal-organic frameworks (MOFs) is critical to improving its performance for hydrogen storage. By using first-principles calculations employing the van der Waals density functional (vdW-DF) method which can properly describe the vdW interaction, we investigate the binding energy of H2 in MOF-5 crystal. The accuracy of this methodology is first examined and good accuracy comparable to the correlated wavefunction methods is found. Calculations for the true crystal structure show that the small fragment models used in previous calculations cannot represent well the property of the crystal. The good accuracy and the ability to deal with the true crystal structure make the vdW-DF method a good candidate for investigating hydrogen storage in MOFs.

Deposition of Metal Clusters into the Functionalized Metal Organic Frameworks

2012 ◽  
Vol 496 ◽  
pp. 230-234
Author(s):  
Ying Gu ◽  
Yuan Shuai Zhu ◽  
Bao Li ◽  
Wu Lin Chen
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Metal Clusters ◽  
Metal Cluster ◽  
Metal Organic Frameworks ◽  
Density Functional Theory Calculations ◽  
Chemical Adsorption ◽  
Functional Theory ◽  
Metal Organic

Utilizing first-principles density functional theory calculations, we identify that weak adhesion of metal clusters (for example Cu and Au) on pristine MOF-5, IRMOF-3, IRMOF-3-OH and IRMOF-3-SH, which reveals that metal clusters may be unable to stably exist in the pore of MOFs. Furthermore, upon removing the hydrogen of NH2, SH and OH functional groups, the adsorption energy between metal cluster and functionalized MOFs improve, which ascribes to chemical adsorption. Meanwhile, these metal clusters become cationic as a result of the formation of metal-O, S or N adhesion bonds. Hence, our study may provide a candidate approach to deposit metal clusters into the pore of MOFs.

Hydrogen storage on multiple palladium-decorated graphene

2021 ◽  
Author(s):  
Saran Lamichhane ◽  
Nurapati Pantha ◽  
Bipin Khatry ◽  
Prakash Parajuli ◽  
Narayan Prasad Adhikari
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Magnetic Characteristics ◽  
First Principles Calculations ◽  
Generalized Gradient ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Symmetry Break

The geometries, structural stability, electrical and magnetic characteristics of pure and multiple palladium (Pd)-adsorbed graphene, followed by hydrogen adsorption, are investigated using first-principles calculations with the density functional theory. In the DFT-D2 technique, first-principles computations with the van der Waals interaction are done using the generalized gradient approximation. In a [Formula: see text] supercell, the adsorption energy per Pd atom is found to be 1.20 eV in the optimal adsorption shape. The bandgap of 51 meV has opened in multiple Pd-decorated graphene, according to band calculations. This band’s opening is ascribed to a symmetry break. The binding energy for hydrogen adsorption in optimal double Pd-decorated graphene was determined to be in the range of (0.14–0.73) eV per hydrogen molecule, indicating that Pd-decorated graphene might be used as a hydrogen storage material.

Thermodynamic Stability of Hexagonal and Rhombohedral Bn at Cvd Conditions from Van der Waals Corrected First Principles Calculations

2019 ◽  
Author(s):  
Henrik Pedersen ◽  
Björn Alling ◽  
Hans Högberg ◽  
Annop Ektarawong
Keyword(s):  
Thin Films ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Thermal Equilibrium ◽  
Density Functional ◽  
Van Der Waals ◽  
Chemical Vapor ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Stability

Thin films of boron nitride (BN), particularly the sp<sup>2</sup>-hybridized polytypes hexagonal BN (h-BN) and rhombohedral BN (r-BN) are interesting for several electronic applications given band gaps in the UV. They are typically deposited close to thermal equilibrium by chemical vapor deposition (CVD) at temperatures and pressures in the regions 1400-1800 K and 1000-10000 Pa, respectively. In this letter, we use van der Waals corrected density functional theory and thermodynamic stability calculations to determine the stability of r-BN and compare it to that of h-BN as well as to cubic BN and wurtzitic BN. We find that r-BN is the stable sp<sup>2</sup>-hybridized phase at CVD conditions, while h-BN is metastable. Thus, our calculations suggest that thin films of h-BN must be deposited far from thermal equilibrium.

scholarly journals Hydrogenation and oxidation enhances the thermoelectric performance of Si2BN monolayer

2021 ◽  
Author(s):  
H. R. Mahida ◽  
Deobrat Singh ◽  
Yogesh Sonvane ◽  
Sanjeev K. Gupta ◽  
P. B. Thakor ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Charge Transport ◽  
Transport Properties ◽  
First Principles ◽  
Density Functional ◽  
Thermoelectric Performance ◽  
First Principles Calculations ◽  
Functional Theory

In the present study, we have investigated the structural, electronic, and charge transport properties of pristine, hydrogenated, and oxidized Si2BN monolayers via first-principles calculations based on density functional theory (DFT).

Probing the electronic structures of Con (n = 1–5) clusters on γ-Al2O3 surfaces using first-principles calculations

2017 ◽  
Vol 19 (5) ◽  
pp. 3679-3687 ◽  
Author(s):  
Tao Yang ◽  
Masahiro Ehara
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
First Principles Calculations ◽  
Functional Theory

Using density functional theory calculations, we discussed the geometric and electronic structures and nucleation of small Co clusters on γ-Al2O3(100) and γ-Al2O3(110) surfaces.

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