scholarly journals A hexanuclear cobalt metal–organic framework for efficient CO2 reduction under visible light

2017 ◽  
Vol 5 (24) ◽  
pp. 12498-12505 ◽  
Author(s):  
Jiao Zhao ◽  
Qi Wang ◽  
Chunyi Sun ◽  
Tiantian Zheng ◽  
Likai Yan ◽  
...  
Keyword(s):  
Visible Light ◽  
Density Functional ◽  
Metal Organic Framework ◽  
Density Functional Theory Calculation ◽  
Co2 Reduction ◽  
Cobalt Metal ◽  
Functional Theory ◽  
Metal Organic ◽  
Theory Calculation ◽  
Organic Framework

A hexanuclear cobalt metal–organic framework with excellent properties for CO2 reduction under visible-light irradiation is reported and the mechanism is revealed through density functional theory calculation.

Metal–organic framework (MOF) composite materials for photocatalytic CO2 reduction under visible light

2021 ◽  
Author(s):  
Zhen Han ◽  
Yaomei Fu ◽  
Yingchao Zhang ◽  
Xiao Zhang ◽  
Xing Meng ◽  
...  
Keyword(s):  
Composite Materials ◽  
Visible Light ◽  
Metal Organic Framework ◽  
Co2 Reduction ◽  
Metal Organic ◽  
Organic Framework

We designed and synthesized TVPT-MOFs, combined with g-C3N4, and the yield of CO2 reduction could reach 56 μmol·g−1·h−1.

Dehydrogenation of ethanol to acetaldehyde with nitrous oxide over the metal–organic framework NU-1000: a density functional theory study

2020 ◽  
Vol 22 (24) ◽  
pp. 13622-13628 ◽  
Author(s):  
Veerachart Paluka ◽  
Thana Maihom ◽  
Michael Probst ◽  
Jumras Limtrakul
Keyword(s):  
Density Functional Theory ◽  
Nitrous Oxide ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Metal Organic Framework ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Metal Organic ◽  
Dehydrogenation Of Ethanol ◽  
Organic Framework

Dehydrogenation of ethanol to acetaldehyde with nitrous oxide (N2O) on Fe-supported MOF NU-1000 investigated by means of density functional calculations.

Theoretical Study on the Sensing Mechanism of Luminescent Metal-Organic Framework [Zn(3-tzba)(2,2′-bipy)(H2O)] · 3H2O for Formaldehyde Detection

2020 ◽  
Vol 17 (7) ◽  
pp. 2890-2896
Author(s):  
Yanhong Dong ◽  
Ning-Ning Wei ◽  
Liguo Gao ◽  
Juanyuan Hao ◽  
Dan Vasilescu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Internal Conversion ◽  
Rate Coefficient ◽  
Metal Organic Framework ◽  
Functional Theory ◽  
Metal Organic ◽  
Luminescent Mechanism ◽  
Organic Framework ◽  
Hydrogen Bonded

The sensing mechanism of luminescent metal-organic framework [Zn(3-tzba)(2,2′-bipy)(H2O)] -3H2O for formaldehyde detection was explored by using density functional theory and time-dependent density functional theory methods. Our investigation found that luminescent metal-organic framework [Zn(3-tzba)(2,2′-bipy)(H2O)] • 3H2O is able to interact with formaldehyde through hydrogen bonding to the framework. The luminescent mechanism of the hydrogen-bonded complex is photo-induced electron transfer; while the luminescent mechanism of luminescent metal-organic framework [Zn(3-tzba)(2,2′-bipy)(H2O)]-3H2O is ligand-to-ligand charge transfer. The intermolecu-lar hydrogen bond was found to be stronger in the excited state than that in the ground state by analyzing the geometry nuclear magnetic resonance, binding energy and infrared spectrum in different electronic states. Calculated fluorescence radiative rate coefficient and internal conversion rate coefficient qualitatively indicated a reduced radiative process and an enhanced internal conversion process of the hydrogen-bonded complex. The hydrogen-bonded complex exhibits luminescence weakening or even quenching due to the enhancement of the intermolecular hydrogen bond in the excited state compare with luminescent metal-organic framework [Zn(3-tzba)(2,2′-bipy)(H2O)]-3H2O. The variable luminescence demonstrated the potential of luminescent metal-organic framework [Zn(3-tzba)(2,2′-bipy)(H2O)]-3H2O as luminescent sensor for formaldehyde detection.

scholarly journals Large-Scale Refinement of Metal−Organic Framework Structures Using Density Functional Theory

2016 ◽  
Vol 29 (6) ◽  
pp. 2521-2528 ◽  
Author(s):  
Dalar Nazarian ◽  
Jeffrey S. Camp ◽  
Yongchul G. Chung ◽  
Randall Q. Snurr ◽  
David S. Sholl
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Large Scale ◽  
Metal Organic Framework ◽  
Functional Theory ◽  
Metal Organic ◽  
Organic Framework

An Amine-Functionalized Titanium Metal-Organic Framework Photocatalyst with Visible-Light-Induced Activity for CO2 Reduction

2012 ◽  
Vol 51 (14) ◽  
pp. 3364-3367 ◽  
Author(s):  
Yanghe Fu ◽  
Dengrong Sun ◽  
Yongjuan Chen ◽  
Renkun Huang ◽  
Zhengxin Ding ◽  
...  
Keyword(s):  
Visible Light ◽  
Metal Organic Framework ◽  
Co2 Reduction ◽  
Titanium Metal ◽  
Amine Functionalized ◽  
Metal Organic ◽  
Organic Framework

scholarly journals Density-functional theory models of Fe(iv)O reactivity in metal–organic frameworks: self-interaction error, spin delocalisation and the role of hybrid exchange

2020 ◽  
Vol 22 (22) ◽  
pp. 12821-12830
Author(s):  
Fernan Saiz ◽  
Leonardo Bernasconi
Keyword(s):  
Density Functional Theory ◽  
Oxidation Reaction ◽  
Density Functional ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Metal Organic ◽  
Organic Framework

We study the reactivity of Fe(iv)O moieties supported by a metal–organic framework (MOF-74) in the oxidation reaction of methane to methanol using all-electron, periodic density-functional theory calculations.

Sign in / Sign up

Export Citation Format

Share Document