scholarly journals The mechanism for CO2 reduction over Fe-modified Cu(100) surfaces with thermodynamics and kinetics: a DFT study

RSC Advances ◽  
2020 ◽  
Vol 10 (54) ◽  
pp. 32569-32580
Author(s):  
Mei Qiu ◽  
Yi Li ◽  
Yongfan Zhang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Co2 Reduction ◽  
Dft Study ◽  
Functional Theory ◽  
Thermodynamics And Kinetics

The adsorption, activation and reduction of CO2 over Fex/Cu(100) (x = 1–9) surfaces were examined by density functional theory.

scholarly journals Boron and nitrogen doping in graphene: an experimental and density functional theory (DFT) study

Nano Express ◽  
2020 ◽  
Vol 1 (1) ◽  
pp. 010027
Author(s):  
Cantekin Kaykılarlı ◽  
Deniz Uzunsoy ◽  
Ebru Devrim Şam Parmak ◽  
Mehmet Ferdi Fellah ◽  
Özgen Çolak Çakır
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Nitrogen Doping ◽  
Dft Study ◽  
Functional Theory

Mechanistic understanding of the Cu(i)-catalyzed domino reaction constructing 1-aryl-1,2,3-triazole from electron-rich aryl bromide, alkyne, and sodium azide: a DFT study

2021 ◽  
Author(s):  
Hanlin Gan ◽  
Liang Peng ◽  
Feng Long Gu
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Sodium Azide ◽  
Density Functional ◽  
Dft Study ◽  
Domino Reaction ◽  
Aryl Bromide ◽  
Functional Theory ◽  
Mechanistic Understanding

The mechanism of the Cu(i)-catalyzed domino reaction furnishing 1-aryl-1,2,3-triazole assisted by CuI and 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU) is explored with density functional theory (DFT) calculations.

scholarly journals Density functional theory (DFT) calculations of VI/V reduction potentials of uranyl coordination complexes in non-aqueous solutions

2019 ◽  
Vol 21 (6) ◽  
pp. 3227-3241 ◽  
Author(s):  
Krishnamoorthy Arumugam ◽  
Neil A. Burton
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Aqueous Solutions ◽  
Density Functional ◽  
Coordination Complexes ◽  
Dft Study ◽  
Redox Behavior ◽  
Functional Theory ◽  
Reduction Potentials ◽  
Uranium Complexes

Of particular interest within the +6 uranium complexes is the linear uranyl(vi) cation and it forms numerous coordination complexes in solution and exhibits incongruent redox behavior depending on coordinating ligands. This DFT study predicts VI/V reduction potentials of a range of uranyl(vi) complexes in non-aqueous solutions within ∼0.10−0.20 eV of experiment.

CO2 reduction catalysis by tunable square-planar transition-metal complexes: a theoretical investigation using nitrogen-substituted carbon nanotube models

2017 ◽  
Vol 19 (43) ◽  
pp. 29068-29076 ◽  
Author(s):  
Yu-Te Chan ◽  
Ming-Kang Tsai
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Density Functional ◽  
Co2 Reduction ◽  
Functional Theory ◽  
Square Planar ◽  
Planar Transition

The CO2 reduction capabilities of transition-metal-chelated nitrogen-substituted carbon nanotube models (TM-4N2v-CNT, TM = Fe, Ru, Os, Co, Rh, Ir, Ni, Pt or Cu) are characterized by density functional theory.

scholarly journals Quantum Chemical Calculations on Locked Nucleic Acid based Modifications: A Density Functional Theory (DFT) Study

2020 ◽  
Author(s):  
Mallikarjunachari Uppuladinne ◽  
Dikshita Dowerah ◽  
Uddhavesh Sonavane ◽  
Suvendra Kumar Ray ◽  
Ramesh Deka ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Nucleic Acid ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Density Functional ◽  
Locked Nucleic Acid ◽  
Dft Study ◽  
Functional Theory

The interaction of NOTA as a bifunctional chelator with competitive alkali metal ions: a DFT study

RSC Advances ◽  
2016 ◽  
Vol 6 (83) ◽  
pp. 79485-79496 ◽  
Author(s):  
F. Y. Adeowo ◽  
B. Honarparvar ◽  
A. A. Skelton
Keyword(s):  
Density Functional Theory ◽  
Alkali Metal ◽  
Metal Ions ◽  
Density Functional ◽  
Dft Study ◽  
Alkali Metal Ions ◽  
Functional Theory ◽  
Bifunctional Chelator

This work investigates NOTA–alkali metal (Li+, Na+ and K+ and Rb+) complexation using density functional theory.

A DFT study on a borophene/boron nitride interface for its application as an electrode

2020 ◽  
Vol 22 (6) ◽  
pp. 3304-3313
Author(s):  
Muhammad Isa Khan ◽  
Abdul Majid ◽  
Naveed Ashraf ◽  
Irslan Ullah
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Lithium Ion Batteries ◽  
Anode Material ◽  
Density Functional ◽  
Lithium Ion ◽  
Dft Study ◽  
Functional Theory

In order to search for a new anode material for lithium-ion batteries (LIBs), a borophene/boron nitride (B/BN) interface was investigated in detail using density functional theory.

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