A new insight into the SO2 adsorption behavior of oxidized carbon materials using model adsorbents and DFT calculations

2019 ◽  
Vol 21 (18) ◽  
pp. 9181-9188 ◽  
Author(s):  
Xinxin Pi ◽  
Fei Sun ◽  
Jihui Gao ◽  
Zhibin Qu ◽  
Ani Wang ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Carbon Materials ◽  
Adsorption Behavior ◽  
So2 Adsorption ◽  
Oxidized Carbon ◽  
Insight Into ◽  
Model Adsorbents

O-doped carbon materials have been proven to be very effective for SO2 adsorption.

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.

Insight into the formation of H-bonds propagating the monomeric zinc complexes of a tridentate reduced Schiff base to form an infinite chain

CrystEngComm ◽  
2021 ◽  
Author(s):  
Mainak Karmakar ◽  
Antonio Frontera ◽  
Shouvik Chattopadhyay
Keyword(s):  
Schiff Base ◽  
Solid State ◽  
Dft Calculations ◽  
Zinc Complexes ◽  
Infinite Chain ◽  
State Structure ◽  
Computational Tools ◽  
Solid State Structure ◽  
Reduced Schiff Base ◽  
Insight Into

The formation of an infinite 1D assembly is governed by the H-bonding interactions in the solid state structure of the two zinc complexes. It has been analyzed energetically using DFT calculations and several computational tools.

An insight into the adsorption behavior of malachite green on DABCO (1,4-diazabicyclo[2.2.2]octane) modified bentonite

2018 ◽  
Author(s):  
Tarmizi Taher ◽  
Lavini Indwi Saputri ◽  
Riza Antini ◽  
Afifah Rahma Dian ◽  
Risfidian Mohadi ◽  
...  
Keyword(s):  
Malachite Green ◽  
Adsorption Behavior ◽  
Modified Bentonite ◽  
Insight Into

Insight into the structure and morphology of Run clusters on Co(111) and Co(311) surfaces

2018 ◽  
Vol 8 (10) ◽  
pp. 2728-2739 ◽  
Author(s):  
Lili Liu ◽  
Mengting Yu ◽  
Qiang Wang ◽  
Bo Hou ◽  
Yan Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Fischer Tropsch ◽  
Functional Theory ◽  
Fischer Tropsch Synthesis ◽  
Structure And Morphology ◽  
Growth Modes ◽  
Ru Promoter ◽  
Insight Into

The adsorption configurations, growth modes and morphology of a Ru promoter under the approximate conditions of cobalt catalyzed Fischer–Tropsch synthesis (FTS) were investigated by density functional theory (DFT) calculations.

An insight into the non-covalent Pb⋯S and S⋯S interactions in the solid-state structure of a hemidirected lead(ii) complex

CrystEngComm ◽  
2020 ◽  
Vol 22 (2) ◽  
pp. 237-247 ◽  
Author(s):  
Saikat Mirdya ◽  
Snehasis Banerjee ◽  
Shouvik Chattopadhyay
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
State Structure ◽  
Solid State Structure ◽  
Insight Into

A hemi-directed copper(ii)/lead(ii) complex has been synthesized and characterized. The energy of chalcogen–chalcogen and tetrel bonding interactions in this complex was analyzed by DFT calculations.

1H–31P HETCOR NMR elucidates the nature of acid sites in zeolite HZSM-5 probed with trimethylphosphine oxide

2019 ◽  
Vol 55 (84) ◽  
pp. 12635-12638 ◽  
Author(s):  
Carlos Bornes ◽  
Mariana Sardo ◽  
Zhi Lin ◽  
Jeffrey Amelse ◽  
Auguste Fernandes ◽  
...  
Keyword(s):  
Proton Transfer ◽  
Dft Calculations ◽  
Acid Sites ◽  
Transfer Mechanism ◽  
Structural Insight ◽  
Insight Into

2D 1H–31P NMR and DFT calculations extend the understanding of TMPO:Brønsted complexes formed at HZSM-5 zeolite surfaces, providing structural insight into the proton-transfer mechanism.

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