scholarly journals Electronic Structure Modulation of Metal–Organic Frameworks for Hybrid Devices

2014 ◽  
Vol 6 (24) ◽  
pp. 22044-22050 ◽  
Author(s):  
Keith T. Butler ◽  
Christopher H. Hendon ◽  
Aron Walsh
Keyword(s):  
Electronic Structure ◽  
Metal Organic Frameworks ◽  
Metal Organic ◽  
Structure Modulation ◽  
Hybrid Devices

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,...

Connecting Wires: Photoinduced Electronic Structure Modulation in Metal–Organic Frameworks

2019 ◽  
Vol 141 (13) ◽  
pp. 5350-5358 ◽  
Author(s):  
Ekaterina A. Dolgopolova ◽  
Vladimir A. Galitskiy ◽  
Corey R. Martin ◽  
Haley N. Gregory ◽  
Brandon J. Yarbrough ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Metal Organic Frameworks ◽  
Metal Organic ◽  
Structure Modulation

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 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.

Pressure-induced metallicity and piezoreductive transition of metal-centres in conductive 2-dimensional metal–organic frameworks

2019 ◽  
Vol 21 (46) ◽  
pp. 25773-25778
Author(s):  
Khoa N. Le ◽  
Christopher H. Hendon
Keyword(s):  
Electronic Structure ◽  
Metal Organic Frameworks ◽  
External Pressure ◽  
Electrically Conductive ◽  
Metal Organic

The electronic structure of two electrically conductive metal–organic frameworks are dependent on external pressure.

Enhancing Oxygen Evolution Reaction through Modulating Electronic Structure of Trimetallic Electrocatalysts Derived from Metal–Organic Frameworks

Small ◽  
2019 ◽  
Vol 15 (43) ◽  
pp. 1901940 ◽  
Author(s):  
Yuwen Li ◽  
Tao Zhao ◽  
Mengting Lu ◽  
Yuhang Wu ◽  
Yuanbo Xie ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Oxygen Evolution ◽  
Oxygen Evolution Reaction ◽  
Metal Organic Frameworks ◽  
Metal Organic
Sign in / Sign up

Export Citation Format

Share Document