Characterization of Lewis Acid Sites in Metal−Organic Frameworks Using Density Functional Theory

2009 ◽  
Vol 1 (1) ◽  
pp. 97-101 ◽  
Author(s):  
Dahuan Liu ◽  
Chongli Zhong
Keyword(s):  
Density Functional Theory ◽  
Lewis Acid ◽  
Density Functional ◽  
Metal Organic Frameworks ◽  
Acid Sites ◽  
Lewis Acid Sites ◽  
Functional Theory ◽  
Metal Organic

scholarly journals Detecting Lewis acid sites in metal-organic frameworks by density functional theory

2022 ◽  
Vol 517 ◽  
pp. 112042
Author(s):  
Arputham Shophia Lawrence ◽  
Balasubramanian Sivakumar ◽  
Amarajothi Dhakshinamoorthy
Keyword(s):  
Density Functional Theory ◽  
Lewis Acid ◽  
Density Functional ◽  
Metal Organic Frameworks ◽  
Acid Sites ◽  
Lewis Acid Sites ◽  
Functional Theory ◽  
Metal Organic

Distribution of Al and adsorption of NH3 and pyridine in ZSM-12: a computational study

2013 ◽  
Vol 91 (10) ◽  
pp. 925-934 ◽  
Author(s):  
Gang Feng ◽  
Ying-Ying Lian ◽  
Deqin Yang ◽  
Jianwen Liu ◽  
Dejin Kong
Keyword(s):  
Density Functional Theory ◽  
Lewis Acid ◽  
Density Functional ◽  
Computational Study ◽  
Energy Difference ◽  
Acid Sites ◽  
Main Channel ◽  
Lewis Acid Sites ◽  
Small Energy ◽  
Functional Theory

The distribution of Al and the adsorption of NH3 and pyridine in both Na-form and H-form ZSM-12 were investigated using dispersion-corrected density functional theory. It was found that the energy differences for Al atoms in the different T sites of ZSM-12 (both H form and Na form) were less than 0.3 eV, which indicates that the Al atoms could distribute in all kinds of T sites in ZSM-12. In addition, the small energy difference indicates that both H and Na atoms could stay in either the small cage or the main channel of ZSM-12. The adsorption of NH3 and pyridine on NaZSM-12 is weak, while the adsorption of NH3 and pyridine on HZSM-12 is strong, as they could form NH4+ and NC5H6+ species in the presence of protons. Both NH3 and pyridine could adsorb on the Lewis Al3+ sites in HZSM-12, while the adsorption of NH3 and pyridine on the Lewis acid sites are less stable than on the Brønsted acid sites of ZSM-12.

Two-dimensional metal-organic frameworks Mo3(C2O)12 as promising single-atom catalysts for selective nitrogen-to-ammonia

2022 ◽  
Author(s):  
Zhen Feng ◽  
Zelin Yang ◽  
Xiaowen Meng ◽  
Fachuang Li ◽  
Zhanyong Guo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Metal Organic Frameworks ◽  
Density Functional Theory Calculations ◽  
Reduction Reaction ◽  
Single Atom ◽  
Two Dimensional ◽  
Functional Theory ◽  
New Family ◽  
Metal Organic

The development of single-atom catalysts (SACs) for electrocatalytic nitrogen reduction reaction (NRR) remains a great challenge. Using density functional theory calculations, we design a new family of two-dimensional metal-organic frameworks...

scholarly journals Including dispersion in density functional theory for adsorption on flat oxide surfaces, in metal–organic frameworks and in acidic zeolites

2020 ◽  
Vol 22 (14) ◽  
pp. 7577-7585 ◽  
Author(s):  
Florian R. Rehak ◽  
GiovanniMaria Piccini ◽  
Maristella Alessio ◽  
Joachim Sauer
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Van Der Waals ◽  
Metal Organic Frameworks ◽  
Many Body ◽  
Functional Theory ◽  
Metal Organic ◽  
The Many ◽  
Acidic Zeolites ◽  
Better Than

Contrary to common believe, for eight adsorption cases, neither D3 or TS are an improvement compared to D2 nor van der Waals functionals or dDsC. Only the many body approaches are slightly better than D2(Ne) which uses Ne parameters for Mg2+ ions.

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).

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