A Theoretical Study on the Adsorption Behavior of Element 113 and Its Homologue Tl on a Quartz Surface: Relativistic Periodic DFT Calculations

2016 ◽  
Vol 120 (36) ◽  
pp. 20232-20238 ◽  
Author(s):  
Valeria Pershina
Keyword(s):  
Dft Calculations ◽  
Theoretical Study ◽  
Adsorption Behavior ◽  
Quartz Surface ◽  
Periodic Dft Calculations ◽  
Periodic Dft

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.

scholarly journals Hydrogen adsorption on bimetallic PdAu(111) surface alloys: minimum adsorption ensemble, ligand and ensemble effects, and ensemble confinement

2014 ◽  
Vol 16 (43) ◽  
pp. 23930-23943 ◽  
Author(s):  
Naoki Takehiro ◽  
Ping Liu ◽  
Andreas Bergbreiter ◽  
Jens K. Nørskov ◽  
R. Jürgen Behm
Keyword(s):  
Dft Calculations ◽  
Hydrogen Adsorption ◽  
Adsorption Behavior ◽  
Surface Alloys ◽  
Ensemble Effects ◽  
Periodic Dft Calculations ◽  
Insight Into ◽  
Periodic Dft

Microscopy and spectroscopy measurements together with periodic DFT calculations provide detailed insight into the adsorption behavior of hydrogen on disordered, but structurally well defined PdAu–Pd(111) surface alloys.

scholarly journals Unraveling reaction networks behind the catalytic oxidation of methane with H2O2 over a mixed-metal MIL-53(Al,Fe) MOF catalyst

2018 ◽  
Vol 9 (33) ◽  
pp. 6765-6773 ◽  
Author(s):  
Ágnes Szécsényi ◽  
Guanna Li ◽  
Jorge Gascon ◽  
Evgeny A. Pidko
Keyword(s):  
Dft Calculations ◽  
Catalytic Oxidation ◽  
Metal Organic Framework ◽  
Reaction Networks ◽  
Reaction Paths ◽  
Mixed Metal ◽  
Oxidation Of Methane ◽  
Metal Organic ◽  
Periodic Dft Calculations ◽  
Periodic Dft

Reaction paths underlying the catalytic oxidation of methane with H2O2 over an Fe containing MIL-53(Al) metal–organic framework were studied by periodic DFT calculations.

Mn-Doped black phosphorene for ultrasensitive hydrogen sulfide detection: periodic DFT calculations

2020 ◽  
Vol 22 (27) ◽  
pp. 15549-15558 ◽  
Author(s):  
Mahdi Ghadiri ◽  
Mohammad Ghashghaee ◽  
Mehdi Ghambarian
Keyword(s):  
Hydrogen Sulfide ◽  
Dft Calculations ◽  
Work Function ◽  
Electrical Conductance ◽  
Black Phosphorus ◽  
Mn Doping ◽  
Black Phosphorene ◽  
Periodic Dft Calculations ◽  
Mn Doped ◽  
Periodic Dft

A drastic improvement in both the electrical conductance and work function sensitivities of black phosphorus monolayer to H2S through Mn doping is reported. The operation of the modified nanosensor is more promising than for the pristine material.

Adsorption and hydrogenation mechanism of crotonaldehyde on a Pd(111) surface by periodic DFT calculations

RSC Advances ◽  
2014 ◽  
Vol 4 (51) ◽  
pp. 27003-27012 ◽  
Author(s):  
Wei Shi ◽  
Lianyang Zhang ◽  
Zheming Ni ◽  
Xuechun Xiao ◽  
Shengjie Xia
Keyword(s):  
Dft Calculations ◽  
Partial Hydrogenation ◽  
Primary Mechanism ◽  
Periodic Dft Calculations ◽  
Periodic Dft

The parallel adsorption of crotonaldehyde to the Pd(111) surface at the fcc–hcp site through the CC and CO is the most stable. The full hydrogenation mechanism follows the steps O → C2 → C3 → C1 to generate the product of n-butane. For the partial hydrogenation, the 1,4-addition is identified as a primary mechanism.

Reexamination of formic acid decomposition on the Pt(111) surface both in the absence and in the presence of water, from periodic DFT calculations

2015 ◽  
Vol 5 (6) ◽  
pp. 3322-3332 ◽  
Author(s):  
Yuanyuan Qi ◽  
Jingjing Li ◽  
Dongju Zhang ◽  
Chengbu Liu
Keyword(s):  
Dft Calculations ◽  
Formic Acid ◽  
Co Poisoning ◽  
Acid Decomposition ◽  
Formic Acid Decomposition ◽  
Periodic Dft Calculations ◽  
Periodic Dft

The calculated results in literatures for the decomposition of formic acid on Pt(111) into CO cannot rationalize the well-known easy CO poisoning of Pt-based catalysts.

Sign in / Sign up

Export Citation Format

Share Document