scholarly journals Dielectric Relaxation Processes, Electronic Structure, and Band Gap Engineering of MFU-4-type Metal-Organic Frameworks: Towards a Rational Design of Semiconducting Microporous Materials

2014 ◽  
Vol 24 (25) ◽  
pp. 3885-3896 ◽  
Author(s):  
Pit Sippel ◽  
Dmytro Denysenko ◽  
Alois Loidl ◽  
Peter Lunkenheimer ◽  
German Sastre ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Dielectric Relaxation ◽  
Band Gap ◽  
Rational Design ◽  
Metal Organic Frameworks ◽  
Microporous Materials ◽  
Relaxation Processes ◽  
Band Gap Engineering ◽  
Metal Organic

Electrochemical oxidation of 5-hydroxymethylfurfural on ternary metal-organic frameworks nanoarrays: enhancement from electronic structure modulation

2021 ◽  
Author(s):  
Xiaojue Bai ◽  
Wenxiu He ◽  
Xingyu Lu ◽  
Yu Fu ◽  
Wei Qi
Keyword(s):  
Electronic Structure ◽  
Carboxylic Acid ◽  
Electrochemical Oxidation ◽  
Rational Design ◽  
Metal Organic Frameworks ◽  
Highly Active ◽  
Ternary Metal ◽  
Metal Organic ◽  
Structure Modulation

The rational design and exploitation of highly active and stable catalysts for the electrochemical oxidation of biomass-derived 5-hydroxymethylfurfural (HMF) to valuable chemical 2,5-furandi-carboxylic acid (FDCA), is of great significance. Herein,...

Highly efficient visible-light-driven reduction of Cr(vi) from water by porphyrin-based metal–organic frameworks: effect of band gap engineering on the photocatalytic activity

2020 ◽  
Vol 10 (22) ◽  
pp. 7724-7733 ◽  
Author(s):  
Nayuesh Sharma ◽  
Arnab Kumar Dey ◽  
Rohit Y. Sathe ◽  
Ajay Kumar ◽  
Venkata Krishnan ◽  
...  
Keyword(s):  
Photocatalytic Activity ◽  
Visible Light ◽  
Band Gap ◽  
Aqueous Phase ◽  
Metal Organic Frameworks ◽  
Photocatalytic Reduction ◽  
Band Gap Engineering ◽  
Highly Efficient ◽  
Visible Light Driven ◽  
Metal Organic

Highly efficient visible-light-assisted photocatalytic reduction of Cr(vi) to Cr(iii) from aqueous phase using Zr(iv)-porphyrin MOFs, Zr6(μ3-OH)8(OH)8(MTCPP)2, (PCN-222(M)) (M = H2, ZnII, CuII, NiII, CoII, FeIIICl, and MnIIICl) is presented.

Band gap engineering of metal-organic frameworks for solar fuel productions

2021 ◽  
Vol 435 ◽  
pp. 213785
Author(s):  
Xiangyang Guo ◽  
Lifang Liu ◽  
Yu Xiao ◽  
Yu Qi ◽  
Chunying Duan ◽  
...  
Keyword(s):  
Band Gap ◽  
Metal Organic Frameworks ◽  
Solar Fuel ◽  
Band Gap Engineering ◽  
Metal Organic

Message Passing Neural Networks for Partial Charge Assignment to Metal-Organic Frameworks

2020 ◽  
Author(s):  
Ali Raza ◽  
Arni Sturluson ◽  
Cory Simon ◽  
Xiaoli Fern
Keyword(s):  
Electronic Structure ◽  
Message Passing ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Computational Cost ◽  
Electronic Structure Calculations ◽  
High Fidelity ◽  
Partial Charges ◽  
Metal Organic ◽  
Structure Calculations

Virtual screenings can accelerate and reduce the cost of discovering metal-organic frameworks (MOFs) for their applications in gas storage, separation, and sensing. In molecular simulations of gas adsorption/diffusion in MOFs, the adsorbate-MOF electrostatic interaction is typically modeled by placing partial point charges on the atoms of the MOF. For the virtual screening of large libraries of MOFs, it is critical to develop computationally inexpensive methods to assign atomic partial charges to MOFs that accurately reproduce the electrostatic potential in their pores. Herein, we design and train a message passing neural network (MPNN) to predict the atomic partial charges on MOFs under a charge neutral constraint. A set of ca. 2,250 MOFs labeled with high-fidelity partial charges, derived from periodic electronic structure calculations, serves as training examples. In an end-to-end manner, from charge-labeled crystal graphs representing MOFs, our MPNN machine-learns features of the local bonding environments of the atoms and learns to predict partial atomic charges from these features. Our trained MPNN assigns high-fidelity partial point charges to MOFs with orders of magnitude lower computational cost than electronic structure calculations. To enhance the accuracy of virtual screenings of large libraries of MOFs for their adsorption-based applications, we make our trained MPNN model and MPNN-charge-assigned computation-ready, experimental MOF structures publicly available.<br>

Synergistic effect of phosphomolybdic acid on rhodium-based metal-organic frameworks for the efficient selective photocatalytic reduction of CO2 to CO

2021 ◽  
Author(s):  
Yurong Shan ◽  
Dexiang Liu ◽  
Chunyan Xu ◽  
Peng Zhan ◽  
Hui Wang ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Electronic Structure ◽  
Synergistic Effect ◽  
Metal Organic Frameworks ◽  
Phosphomolybdic Acid ◽  
Photocatalytic Reduction ◽  
Structure And Morphology ◽  
Spherical Structure ◽  
Metal Organic ◽  
Reduction Of Co2

In this work, PMA@NH2-MIL-68(Rh) with a mangosteen spherical structure was successfully synthesized by a hydrothermal method for the photocatalytic reduction of carbon dioxide. The electronic structure and morphology of the...

scholarly journals DFT Study of the Electronic Structure of Cubic-SiC Nanopores with a C-Terminated Surface

2014 ◽  
Vol 2014 ◽  
pp. 1-7 ◽  
Author(s):  
M. Calvino ◽  
A. Trejo ◽  
M. I. Iturrios ◽  
M. C. Crisóstomo ◽  
Eliel Carvajal ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Band Gap ◽  
Density Functional ◽  
Surface Passivation ◽  
Phase Changes ◽  
Surface Relaxation ◽  
Oh Radicals ◽  
Functional Theory ◽  
Band Gap Engineering ◽  
Chemical Surface

A study of the dependence of the electronic structure and energetic stability on the chemical surface passivation of cubic porous silicon carbide (pSiC) was performed using density functional theory (DFT) and the supercell technique. The pores were modeled by removing atoms in the [001] direction to produce a surface chemistry composed of only carbon atoms (C-phase). Changes in the electronic states of the porous structures were studied by using different passivation schemes: one with hydrogen (H) atoms and the others gradually replacing pairs of H atoms with oxygen (O) atoms, fluorine (F) atoms, and hydroxide (OH) radicals. The results indicate that the band gap behavior of the C-phase pSiC depends on the number of passivation agents (other than H) per supercell. The band gap decreased with an increasing number of F, O, or OH radical groups. Furthermore, the influence of the passivation of the pSiC on its surface relaxation and the differences in such parameters as bond lengths, bond angles, and cell volume are compared between all surfaces. The results indicate the possibility of nanostructure band gap engineering based on SiC via surface passivation agents.

scholarly journals Modulating electronic structure of metal-organic frameworks by introducing atomically dispersed Ru for efficient hydrogen evolution

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Yamei Sun ◽  
Ziqian Xue ◽  
Qinglin Liu ◽  
Yaling Jia ◽  
Yinle Li ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Density Functional ◽  
Metal Organic Frameworks ◽  
Catalyst Design ◽  
Single Atom ◽  
Hydrogen Energy ◽  
Structure Of Metal ◽  
Metal Organic

AbstractDeveloping high-performance electrocatalysts toward hydrogen evolution reaction is important for clean and sustainable hydrogen energy, yet still challenging. Herein, we report a single-atom strategy to construct excellent metal-organic frameworks (MOFs) hydrogen evolution reaction electrocatalyst (NiRu0.13-BDC) by introducing atomically dispersed Ru. Significantly, the obtained NiRu0.13-BDC exhibits outstanding hydrogen evolution activity in all pH, especially with a low overpotential of 36 mV at a current density of 10 mA cm−2 in 1 M phosphate buffered saline solution, which is comparable to commercial Pt/C. X-ray absorption fine structures and the density functional theory calculations reveal that introducing Ru single-atom can modulate electronic structure of metal center in the MOF, leading to the optimization of binding strength for H2O and H*, and the enhancement of HER performance. This work establishes single-atom strategy as an efficient approach to modulate electronic structure of MOFs for catalyst design.

Rational design of metal-organic frameworks to deliver methotrexate for targeted rheumatoid arthritis therapy

2021 ◽  
Vol 330 ◽  
pp. 119-131
Author(s):  
Lina Guo ◽  
Yang Chen ◽  
Ting Wang ◽  
Yu Yuan ◽  
Yihua Yang ◽  
...  
Keyword(s):  
Rheumatoid Arthritis ◽  
Rational Design ◽  
Metal Organic Frameworks ◽  
Metal Organic
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