DFT calculations for adsorption of H2S and other natural gas compounds on (Fe, Co, Ni, Cu and Zn)–Y zeolite clusters

2021 ◽  
pp. 111643
Author(s):  
Mateus U.C. Braga ◽  
Gabriel H. Perin ◽  
Leonardo H. de Oliveira ◽  
Pedro A. Arroyo
Keyword(s):  
Natural Gas ◽  
Dft Calculations ◽  
Y Zeolite ◽  
Cu And Zn

Computational study of the carbonyl–ene reaction between formaldehyde and propylene encapsulated in coordinatively unsaturated metal–organic frameworks M3(btc)2 (M = Fe, Co, Ni, Cu and Zn)

2019 ◽  
Vol 21 (5) ◽  
pp. 2783-2789 ◽  
Author(s):  
Thana Maihom ◽  
Michael Probst ◽  
Jumras Limtrakul
Keyword(s):  
Dft Calculations ◽  
Computational Study ◽  
Metal Organic Frameworks ◽  
Ene Reaction ◽  
Metal Organic ◽  
Cu And Zn

The formaldehyde encapsulation and the carbonyl–ene reaction over the metal–organic frameworks M3(btc)2 (M = Fe, Co, Ni, Cu and Zn) is investigated by means of DFT calculations.

Coordinatively Unsaturated Metal–Organic Frameworks M3(btc)2 (M = Cr, Fe, Co, Ni, Cu, and Zn) Catalyzing the Oxidation of CO by N2O: Insight from DFT Calculations

2017 ◽  
Vol 56 (22) ◽  
pp. 14005-14012 ◽  
Author(s):  
Sombat Ketrat ◽  
Thana Maihom ◽  
Sippakorn Wannakao ◽  
Michael Probst ◽  
Somkiat Nokbin ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Metal Organic Frameworks ◽  
Oxidation Of Co ◽  
Metal Organic ◽  
Cu And Zn

scholarly journals A Theoretical Study on the Inclusion of Fe, Cu, and Zn in Illite Clays

2019 ◽  
Vol 2019 ◽  
pp. 1-14
Author(s):  
Antonio Sánchez-Coronilla ◽  
Elisa I. Martín ◽  
Francisco José Fernández-de-Cordova ◽  
Francisco Javier Santos ◽  
José Hidalgo Toledo
Keyword(s):  
Dft Calculations ◽  
Oxidation State ◽  
Coordination Sphere ◽  
Theoretical Study ◽  
Oxidation States ◽  
Adsorption Characteristic ◽  
Periodic Dft Calculations ◽  
Periodic Dft ◽  
Cu And Zn ◽  
Oxygen Interaction

The inclusion of Fe, Cu, and Zn in (1, 0, 0), (0, 0.5, 0), and (0.5, 0.5, 0.5) sites of an illite with the KAl2Si4O12H2 structure has been studied. For the inclusion of the metals, their common oxidation states were chosen, that is, 0, +2, +3 and 0, +1, +2, for Fe and Cu, respectively, while 0 and +2 for Zn. Periodic DFT calculations were performed to know the most favourable site of incorporation of the ions. Energetically the most favourable site for the inclusion corresponds to the (1, 0, 0) coordinate for all the ions independently of their oxidation state. However, the highest oxidation state of the metals (Fe3+, Cu2+, and Zn2+) was the most favoured for being incorporated into the illite structure and was the selected ion for the discussion. In those structures, metal oxygen interaction plays an important role in stabilizing the systems. Structural and energetic results indicate that illite presents good adsorption characteristic of those Fe3+, Cu2+, and Zn2+ in the (1, 0, 0) site. Thus, those ions may be available for plants for its extraction by phytoextraction techniques and the consequent soil regeneration. The inclusion of a second metallic ion revealed the most favourable inclusion corresponding to the inclusion of Fe3+ ion. The inclusion of this ion modifies the coordination sphere around the first metal being available for subsequent extraction by phytoremediation or other techniques for clean-up of the soil and its regeneration.

Computational prediction of high methane storage capacity in V-MOF-74

2017 ◽  
Vol 19 (31) ◽  
pp. 21132-21139 ◽  
Author(s):  
Seokwon Hyeon ◽  
Young-Chul Kim ◽  
Jihan Kim
Keyword(s):  
Natural Gas ◽  
Storage Capacity ◽  
Computational Prediction ◽  
Adsorption Properties ◽  
Methane Adsorption ◽  
Methane Storage ◽  
Adsorbed Natural Gas ◽  
Cu And Zn

The methane adsorption properties in M-MOF-74 (M = Mg, Ti, V, Cr, Mn, Co, Ni, Cu, and Zn) were investigated for potential adsorbed natural gas (ANG) vehicle applications.

Thermochemistry of TM(II) Complexes (TM=Ni, Cu and Zn) and Their Ligands from DFT Calculations

2011 ◽  
Vol 1 (1) ◽  
pp. 55-64
Author(s):  
Jose R.B. Gomes ◽  
Manuel A.V. Ribeiro da Silva
Keyword(s):  
Dft Calculations ◽  
Cu And Zn

Thermochemistry of TM(II) Complexes (TM=Ni, Cu and Zn) and Their Ligands from DFT Calculations

2011 ◽  
Vol 1 (1) ◽  
pp. 55-64 ◽  
Author(s):  
Jose R.B. Gomes ◽  
Manuel A.V. Ribeiro da Silva
Keyword(s):  
Dft Calculations ◽  
Cu And Zn

DFT calculations on the ternary MScP, quaternary MSc2P (M = Cu, Zn), and Cu and Zn doped in semiconducting scandium phosphide by GGA and GGA+U approach

Vacuum ◽  
2021 ◽  
pp. 110328
Author(s):  
Ikram Un Nabi Lone ◽  
M Mohamed Sheik Sirajuddeen ◽  
Nazir Ahmad Teli ◽  
Hafiz Hamid Raza ◽  
Saubia Khalid ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Cu And Zn

An analytical microscopic study of metals in fluidized catalytic cracking catalyst

1986 ◽  
Vol 44 ◽  
pp. 854-855
Author(s):  
Clifford S. Rainey
Keyword(s):  
Electron Microscopy ◽  
Spatial Distribution ◽  
Catalytic Cracking ◽  
Catalyst Deactivation ◽  
Coke Formation ◽  
Acid Sites ◽  
Y Zeolite ◽  
Fcc Catalyst ◽  
Fluidized Catalytic Cracking ◽  
High Regeneration

The spatial distribution of V and Ni deposited within fluidized catalytic cracking (FCC) catalyst is studied because these metals contribute to catalyst deactivation. Y zeolite in FCC microspheres are high SiO2 aluminosilicates with molecular-sized channels that contain a mixture of lanthanoids. They must withstand high regeneration temperatures and retain acid sites needed for cracking of hydrocarbons, a process essential for efficient gasoline production. Zeolite in combination with V to form vanadates, or less diffusion in the channels due to coke formation, may deactivate catalyst. Other factors such as metal "skins", microsphere sintering, and attrition may also be involved. SEM of FCC fracture surfaces, AEM of Y zeolite, and electron microscopy of this work are developed to better understand and minimize catalyst deactivation.

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