A DFT study on the possibility of using a single Cu atom incorporated nitrogen‐doped graphene as a promising and highly active catalyst for oxidation of CO

Esrafili, Mehdi D.; Mousavian, Parisasadat

doi:10.1002/qua.25857

Cited by 18 publications

(11 citation statements)

References 80 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The latter process is endothermic, with reaction barriers of 1.19 and 1.60 eV on AlZn 11 O 12 and (AlZn 11 O 12 ) 2 , respectively. This is quite similar to the CO oxidation process on other surfaces [81–83], indicating that the final products are energetically less stable than the CO 3 intermediate. Furthermore, the reaction barriers for dissociation of the CO 3 moiety obtained here are larger than those found over Al‐doped graphene‐like ZnO (0.79 eV) [28], where the decomposition of the CO 3 intermediate is facilitated by the interaction of a second CO molecule.…”

Section: Resultssupporting

confidence: 64%

CO oxidation mediated by Al‐doped ZnO nanoclusters: A first‐principles investigation

Esrafili

Rad

2021

Int J of Quantum Chemistry

Self Cite

View full text Add to dashboard Cite

Using density functional theory the reaction pathways of CO oxidation mediated by Aldoped Zn 12 O 12 cluster and its assembled wire-like (Zn 12 O 12 ) n=2À4 structures were studied. It is revealed that O 2 molecule is chemisorbed over the doped clusters while physisorbed over pristine (Zn 12 O 12 ) n . Moreover, increasing the size of the nanocluster from AlZn 11 O 12 to (AlZn 11 O 12 ) 4 enhances the O 2 adsorption energy, although the amount of increase reduces as the cluster size grows. The adsorption energies of O 2 over Al-doped (Zn 12 O 12 ) n clusters range from À1.83 to À2.14 eV, which are more negative than those of CO molecule (≈À0.80 eV). The Eley-Rideal (ER) and Langmuir-Hinshelwood (LH) pathways are used to investigate the oxidation mechanisms of the CO molecule. The energy barriers for the rate limiting step in the LH mechanism (i.e., OCOO ! CO 2 + O ads ) are around 0.30 eV, which are substantially lower than the energy barriers in the ER process.

show abstract

Section: Resultssupporting

confidence: 64%

CO oxidation mediated by Al‐doped ZnO nanoclusters: A first‐principles investigation

Esrafili

Rad

2021

Int J of Quantum Chemistry

Self Cite

View full text Add to dashboard Cite

show abstract

“…The low-temperature oxidation of CO, has prompted broad interest due to the imperious demands of reducing CO emissions from transportation, power plants, and industrial and domestic activities. The mechanism of this reaction has been investigated by DFT for many single metal (or semi-metal) atom catalysts including: Pt, 301,581-583 Au, 523,584 Fe, 248,[585][586][587][588] Co, 589,590 Ni, 591 Cu, 592,593 Pd, 303,594,595 Mn, 596 V, 597 Cr, 598 W, 525 Ti, 599 Al, 600,601 Ge, 601 and Zn 602 . According to the single atom catalyst model, the reaction for the first CO oxidation can follow a Langmuir-Hinshelwood (LH), Eley-Rideal (ER) or termolecular Eley-Rideal (TER) mechanism (Figure 33a).…”

Section: Charge Transfer and Catalysis -The Metal-support Interactionmentioning

confidence: 99%

A Theory/Experience Description of Support Effects in Carbon-Supported Catalysts

2019

View full text Add to dashboard Cite

Fermi level in vii) are shown in purple in ii)-vi) with an iso-value of ±0.003 a.u. Reprinted with permission from ref 57 . Copyright 2014 from the Royal Society of Chemistry; b) Molecular model of a corannulene-like element functionalized with three carboxylic groups from two different perspectives in the cpk representation (on the left). The final structure (190 elements in a cubic cell of 60 Å in size) obtained from random packing of the individual elements (on the right). Cyan: carbon, red: oxygen, white: hydrogen. Reprinted with permission from ref 59 Copyright 2017 from Elsevier; c) Side-views of Ru13 adsorbed on Gr-DV-2COOH site before (on left panel) and after a proton jump (right panel). C atoms are in black, O in red, H in with white and Ru in mocha. Reprinted with permission from ref 60 Copyright 2014 from Elsevier; and d) Spin-density projection in µB/a.u. 2 on the graphene plane around i) the hydrogen chemisorption defect (∆) and ii) the vacancy defect in the a sublattice. Carbon atoms corresponding to the a sublattice (o) and to the b sublattice (•) are distinguished. Simulated STM images of the defects are shown in iii) and iv), respectively. Reprinted with permission from ref 61 .

show abstract

“…It also has high computational efficiency and can determine the relative reliability of the calculated simulation results. [62,[137][138][139] DFT calculation in nonprecious metal single-atom catalysis is mainly divided into three aspects: simulating the catalytic mechanism, calculating the catalytic activity, and designing the optimal catalyst.…”

Section: Theoretical Calculations For Nonprecious Metal Single Atomicmentioning

confidence: 99%

“…Compared with other methods (such as Hatree‐Fock method), the most important advantage of DFT is that it considers the electronic correlation. It also has high computational efficiency and can determine the relative reliability of the calculated simulation results . DFT calculation in nonprecious metal single‐atom catalysis is mainly divided into three aspects: simulating the catalytic mechanism, calculating the catalytic activity, and designing the optimal catalyst.…”

Section: Theoretical Calculations For Nonprecious Metal Single Atomicmentioning

confidence: 99%

Nitrogen‐Doped Porous Carbon Supported Nonprecious Metal Single‐Atom Electrocatalysts: from Synthesis to Application

et al. 2019

View full text Add to dashboard Cite

Nonprecious metal single‐atom materials have attracted extensive attention in the field of electrocatalysis due to their low cost, high reactivity, high selectivity, and high atomic utilization. However, the high surface energy of a single atom causes agglomeration during preparation and catalytic measurement, resulting in damage to the catalytic sites. The strong interaction between substrate and monoatoms is the key factor to prevent the aggregation of individual metal atoms, and the geometry and electronic structure of the catalysts can be adjusted to optimize the catalytic activity. Due to the hierarchically pores, high specific surface area, and defect effect, nitrogen‐doped porous carbon (NPC) has been widely studied as an ideal nonprecious metal single‐atom support, which synergistically enhance the electrocatalytic performance toward oxygen reduction reaction, oxygen evolution reaction, hydrogen evolution reaction, carbon dioxide reduction reaction, and nitrogen reduction reaction with non‐noble metal single atoms. This review summarizes the controllable synthesis, characterization, theoretical calculation, and application of M (M = Co, Fe, Ni, Cu, Zn, Mo, etc.) single atoms on nitrogen‐doped porous carbon. Finally, the future development and challenges of nitrogen‐doped porous carbon supported nonprecious metal single‐atom electrocatalysts for practical commercialization are concluded.

show abstract

A DFT study on the possibility of using a single Cu atom incorporated nitrogen‐doped graphene as a promising and highly active catalyst for oxidation of CO

Cited by 18 publications

References 80 publications

CO oxidation mediated by Al‐doped ZnO nanoclusters: A first‐principles investigation

CO oxidation mediated by Al‐doped ZnO nanoclusters: A first‐principles investigation

A Theory/Experience Description of Support Effects in Carbon-Supported Catalysts

Nitrogen‐Doped Porous Carbon Supported Nonprecious Metal Single‐Atom Electrocatalysts: from Synthesis to Application

Contact Info

Product

Resources

About