Nickel single atom catalyst supported on the gallium nitride monolayer: first principles investigations on the decisive role of support in the electrocatalytic reduction of CO<sub>2</sub>

Khanam, Romana; Hassan, Afshana; Nazir, Zeeshan; Dar, Manzoor Ahmad

doi:10.1039/d3se00830d

Cited by 7 publications

(5 citation statements)

References 66 publications

(90 reference statements)

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“…However, overcoming this minimal endergonic input for desorption will present no significant challenge, as it could be compensated for by the energy released during the numerous preceding hydrogenation steps in the entire process. Regarding the phenomenon of endergonic desorption for the final products formed, the relevant literature also provides in-depth discussions on this aspect. , …”

Section: Resultsmentioning

confidence: 99%

“…Regarding the phenomenon of endergonic desorption for the final products formed, the relevant literature also provides indepth discussions on this aspect. 23,69 As depicted in Figure 5g In a comparative analysis of CNRR pathways, two potential initial adsorption approaches (NC* and CN*) display distinct behaviors, which have consequential implications for the variability in both the PDSs and the final products. For the case involving NC*, the PDS generally happens at the beginning of the reaction sequence and requires relatively high endergonic energy input as compared to those of CN* counterparts.…”

Section: An Examination Of a Series Of Sacs: Structures And Stabilitymentioning

confidence: 99%

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First-Principles Insight into the Mechanistic Study of Electrochemical Cyanide Reduction Reaction on Post-Transition Metal Based Single-Atom Catalysts Anchored by Phthalocyanine Nanosheets

Chiu,

Fan,

Hsu

et al. 2024

ACS Appl. Nano Mater.

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As a catalytic center, the 4N-coordinated post-transition metal (PM) confined within phthalocyanine (Pc) shows promise for the environmentally friendly synthesis of CH4 and NH3. A range of PM–Pc catalysts (where PM represents Al, Ga, In, Tl, Ge, Sn, Pb, and Bi) is methodically evaluated through DFT mechanistic analysis and electrochemical exploration to determine their stability, activity, and selectivity. Our comparative analysis reveals that the orientational specificity of initial cyanide adsorption would play a crucial role in cyanide electroreduction reaction (CNRR) pathways within diverse PM–Pc nanosheets. Specifically, the NC* model typically requires higher supplies of Gibbs free energy for the CNRR, preponderantly resulting in CH3NH2. Conversely, the counterpart of the CN* model necessitates lower energetic demands, leading to a broader diversity of products including methane and ammonia. Of particular significance that the relationships of limiting potentials (U L) through two types of descriptors, ΔG NC*→HNC* and ΔG CN*→HCN*, were essential for constructing volcano plots, thus illustrating the relation within the intrinsic adsorption performance of diverse PM–Pc series and their associated prominent CNRR efficiency. From a comprehensive screening of the studied results, we have determined that the nanosheets Al–Pc, In–Pc, Ge–Pc, and Sn–Pc (triggered by the CN* model) are the exceptionally proficient electrocatalysts, specifically in producing only CH4 and NH3 via the CNRR process, as indicated by our final compiled findings. Within the range of nanosheets evaluated, the Al–Pc associated model emerges as a standout, demonstrating markedly higher selectivity and CNRR activity than its counterparts. This study advances the understanding of the unique superior characteristics of SACs, subsequently providing innovative perspectives that could directly guide their discovery for CNRR applications.

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Section: Resultsmentioning

confidence: 99%

Section: An Examination Of a Series Of Sacs: Structures And Stabilitymentioning

confidence: 99%

First-Principles Insight into the Mechanistic Study of Electrochemical Cyanide Reduction Reaction on Post-Transition Metal Based Single-Atom Catalysts Anchored by Phthalocyanine Nanosheets

Chiu,

Fan,

Hsu

et al. 2024

ACS Appl. Nano Mater.

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“…However, after CO2 adsorption, the structure gradually changes into a curved form, namely the formation of •CO2 − anion and •HCOO − , which can successfully reduce the reaction barrier [22]. The reaction path of CO2 reduction to CO was mentioned in previous work [95]. It is believed that •HCOO − is the intermediate of the reaction.…”

Section: Possible Photocatalytic Reaction Mechanismmentioning

confidence: 93%

The Highly Enhanced Efficiency of the Photocatalytic Reduction of CO2 over Bi2WO6 Nanosheets by NaOH Microregulation

Song,

Sun,

Zhang

et al. 2023

Processes

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The photoreduction of CO2 to other products containing carbon through simulated photosynthesis is a promising area of research. However, given the complexity of the CO2 photocatalytic reduction reaction, it is crucial to adjust the structure of the photocatalysts. The focus of this study was on creating NaOH-modified Bi2WO6 nanosheet photocatalysts via a one-step hydrothermal route and using them to convert CO2 into CO through photocatalytic reduction under the condition of not using an electron sacrifice agent. The results of characterizations and activity data showed that adding an appropriate amount of NaOH significantly improved the photoreduction activity of CO2, as seen in the BWO-2 catalyst. The efficiency of photocatalysts could be improved by tuning the band structure through the addition of an appropriate amount of alkali. This adjustment improves the separation of photogenerated carriers and controls the concentration of oxygen vacancy to reduce recombination. As a result, the photocurrent activity is highly enhanced, leading to better reduction performance compared to unmodified photocatalysts. In experiments, the CO yield of the modified photocatalyst BWO-2 remained above 90 μmol/g after four trials, indicating its effectiveness in reducing CO2. This study offers insights into the regulation of band structure in bismuth-based photocatalysts for efficient CO2 reduction.

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“…Other scholars came to similar results that were well-researched. 20,21 In addition, SACs exhibited good activity for electrochemical N 2 reduction, 22 CO 2 reduction, 23–25 lithium–sulfur batteries, 26 NO electroreduction 27,28 and CO detection. 29 Thus, the study on axial heteroatom-decorated Fe SAC for ORR is important, and this paper can shed light on the rational design of SAC catalysts with good performance.…”

Section: Introductionmentioning

confidence: 98%

Axial heteroatom (P, S and Cl)-decorated Fe single-atom catalyst for the oxygen reduction reaction: a DFT study

Xue,

Qi,

et al. 2024

RSC Adv.

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Nickel single atom catalyst supported on the gallium nitride monolayer: first principles investigations on the decisive role of support in the electrocatalytic reduction of CO₂

Abstract: First principles investigations on the modulation of electronic structure of Ni based SAC by varrying the nature and type of support for CO2 reduction to C1 products.

Cited by 7 publications

References 66 publications

First-Principles Insight into the Mechanistic Study of Electrochemical Cyanide Reduction Reaction on Post-Transition Metal Based Single-Atom Catalysts Anchored by Phthalocyanine Nanosheets

First-Principles Insight into the Mechanistic Study of Electrochemical Cyanide Reduction Reaction on Post-Transition Metal Based Single-Atom Catalysts Anchored by Phthalocyanine Nanosheets

The Highly Enhanced Efficiency of the Photocatalytic Reduction of CO2 over Bi2WO6 Nanosheets by NaOH Microregulation

Axial heteroatom (P, S and Cl)-decorated Fe single-atom catalyst for the oxygen reduction reaction: a DFT study

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Nickel single atom catalyst supported on the gallium nitride monolayer: first principles investigations on the decisive role of support in the electrocatalytic reduction of CO2

Abstract: First principles investigations on the modulation of electronic structure of Ni based SAC by varrying the nature and type of support for CO2 reduction to C1 products.

Cited by 7 publications

References 66 publications

First-Principles Insight into the Mechanistic Study of Electrochemical Cyanide Reduction Reaction on Post-Transition Metal Based Single-Atom Catalysts Anchored by Phthalocyanine Nanosheets

First-Principles Insight into the Mechanistic Study of Electrochemical Cyanide Reduction Reaction on Post-Transition Metal Based Single-Atom Catalysts Anchored by Phthalocyanine Nanosheets

The Highly Enhanced Efficiency of the Photocatalytic Reduction of CO2 over Bi2WO6 Nanosheets by NaOH Microregulation

Axial heteroatom (P, S and Cl)-decorated Fe single-atom catalyst for the oxygen reduction reaction: a DFT study

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Nickel single atom catalyst supported on the gallium nitride monolayer: first principles investigations on the decisive role of support in the electrocatalytic reduction of CO₂