Density functional study on electrochemical reduction of carbon dioxide to C1 products using zinc oxide catalyst

Sonam, -; Garg, Shivangi; Goel, Neetu

doi:10.1007/s00214-023-02971-4

Cited by 2 publications

(3 citation statements)

References 60 publications

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“…Additionally, the binding energy of CO 2 with the Ag-decorated ZnO nanocage confirmed CO 2 activation. The negative adsorption energy E ad of −0.28 eV validates the thermodynamic favorability of adsorption, which is consistent with the findings of Sikam et al 50,51…”

Section: Resultssupporting

confidence: 90%

“…Additionally, the binding energy of CO 2 with the Ag-decorated ZnO nanocage confirmed CO 2 activation. The negative adsorption energy E ad of À0.28 eV validates the thermodynamic favorability of adsorption, which is consistent with the findings of Sikam et al 50,51 The conversion of CO 2 into methanol (CH 3 OH) is in high industrial demand because it is a clean and sustainable energy source that can meet the increasing energy demands. To achieve this, we surrounded activated CO 2 with three H 2 molecules and observed their interactions.…”

Section: Paper Materials Advancessupporting

confidence: 88%

“…The adsorption of CO 2 molecules on the Ag-decorated ZnO surface was investigated using the parallel orientation of the CO 2 molecules, and strong adsorption was observed. 47,50 The CO 2 adsorption reduced the angle from 1801 to 162.281 and one double bond to a single bond, as shown in Fig. 1c.…”

Section: Geometrical Analysis Of Pristine and Ag-decorated Zno Nanocagesmentioning

confidence: 76%

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Sensing and conversion of carbon dioxide to methanol using Ag-decorated zinc oxide nanocatalyst

Ahmad,

Hussain,

Mian

et al. 2024

Mater. Adv.

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Section: Resultssupporting

confidence: 90%

Section: Paper Materials Advancessupporting

confidence: 88%

Section: Geometrical Analysis Of Pristine and Ag-decorated Zno Nanocagesmentioning

confidence: 76%

See 1 more Smart Citation

Sensing and conversion of carbon dioxide to methanol using Ag-decorated zinc oxide nanocatalyst

Ahmad,

Hussain,

Mian

et al. 2024

Mater. Adv.

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Simultaneous N₂O Reduction and CO Oxidation over Pristine and Doped Molybdenum Phosphide (001) Surfaces: A Density Functional Theory Study

Sonam,

Goel

2024

J. Phys. Chem. C

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A spin-polarized density functional study has been performed to evaluate the favorability of reduction of N 2 O by oxidation of CO using pristine and doped molybdenum phosphide (MoP) as a catalytic surface. The stepwise mechanism, which comprises 4 steps, N 2 O dissociation (the rate-determining step), N 2 desorption, CO oxidation, and CO 2 desorption, has been explored in detail. Adsorption energy, charge transfer, relative energy, energy band structure, and projected density of states plots offer deeper insights into the simultaneous reduction and oxidation of N 2 O and CO, respectively. Four 3d transition metals have been considered for doping the MoP surface to further improve its catalytic performance. The energy barriers of N 2 O dissociation and CO oxidation over pristine and Cr-doped MoP surfaces have been evaluated and compared to those of previously reported catalysts. The activation of the N 2 O molecule that facilitates the breaking of the N−O bond is identified as the rate-determining step. Low desorption energy for the removal of the final products (N 2 and CO 2 ) ensures easy regeneration of the catalyst surface. The study offers ample evidence to exploit the Cr-doped MoP surface for simultaneous abatement of harmful N 2 O and CO gases by their respective conversion into N 2 and CO 2 .

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Density functional study on electrochemical reduction of carbon dioxide to C1 products using zinc oxide catalyst

Cited by 2 publications

References 60 publications

Sensing and conversion of carbon dioxide to methanol using Ag-decorated zinc oxide nanocatalyst

Sensing and conversion of carbon dioxide to methanol using Ag-decorated zinc oxide nanocatalyst

Simultaneous N₂O Reduction and CO Oxidation over Pristine and Doped Molybdenum Phosphide (001) Surfaces: A Density Functional Theory Study

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Density functional study on electrochemical reduction of carbon dioxide to C1 products using zinc oxide catalyst

Cited by 2 publications

References 60 publications

Sensing and conversion of carbon dioxide to methanol using Ag-decorated zinc oxide nanocatalyst

Sensing and conversion of carbon dioxide to methanol using Ag-decorated zinc oxide nanocatalyst

Simultaneous N2O Reduction and CO Oxidation over Pristine and Doped Molybdenum Phosphide (001) Surfaces: A Density Functional Theory Study

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Simultaneous N₂O Reduction and CO Oxidation over Pristine and Doped Molybdenum Phosphide (001) Surfaces: A Density Functional Theory Study