Density functional theory study of the hydrogen evolution reaction in haeckelite boron nitride quantum dots

Jindal, Rupali; Sharma, Vaishali; Shukla, Alok

doi:10.1016/j.ijhydene.2022.06.216

Cited by 19 publications

(6 citation statements)

References 62 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…To ensure the stabilities of C 17 X (X=B, N) nanoclusters, the formation energies (E form ) have been calculated: [24]

\vcenter{\openup.5em\halign{$\displaystyle{#}$\cr {\rm E}{_{{\rm form}}}=[{\rm E}({\rm C}{_{17}}{\rm X})- 17\mskip2mu \cdot \mskip2mu {\rm E}({\rm C})- {\rm E}({\rm X})]/18\hfill\cr}}

…”

Section: Resultsmentioning

confidence: 99%

“…To ensure the stabilities of C 17 X (X = B, N) nanoclusters, the formation energies (E form ) have been calculated: [24] ChemistrySelect…”

Section: Physical and Electronic Characteristics Of B N Doped C 18 Na...mentioning

confidence: 99%

“…The Graphene nanoribbons have been explored for gas adsorption applications with the functionalizations such as co-doping, alkali and transition metal-doping, etc. [22][23][24][25] A recent review by Yadav et al explores the gas sensing applications of nanowires, nanotubes, nanosheets, and other miscellaneous nanostructures. [26] Moreover, we have also investigated the sensing properties for these gases on the intrinsic cyclo [18]carbon, [27] and the adsorption performance of Aluminium, Silicon and Phosphorus decorated C 18 towards HCN molecule as well.…”

Section: Introductionmentioning

confidence: 99%

“…Apart from carbon allotropes, carbon oxide quantum dots, [19] boron nitride nanotubes (BNNT), [20] boron nitride nanosheets (BNNS) [21] have also been used for gas sensing applications. The Graphene nanoribbons have been explored for gas adsorption applications with the functionalizations such as co‐doping, alkali and transition metal‐doping, etc [22–25] . A recent review by Yadav et al explores the gas sensing applications of nanowires, nanotubes, nanosheets, and other miscellaneous nanostructures [26] .…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Cyclo[18]carbon as a Hazardous Gas Scavenger: Effect of Boron and Nitrogen Doping on Molecular Adsorption

et al. 2023

View full text Add to dashboard Cite

Doping is one of the most important mechanisms to enhance the molecular adsorption performance of bulk and nanostructures. Here, we have investigated the adsorption performance of Boron and Nitrogen doped C18 nanocluster (or C17X : X=B,N) towards the gases CO, NO and NH3 by means of first principles calculations. The structural, electronic, and sensing properties of C17X nanoclusters are studied to understand their sensing behavior, using gaussian 09 package. The interaction of C17B nanocluster with CO, NO and NH3 molecules results into chemical adsorption with order of adsorption energies as: CO (−1.41 eV)>NH3 (−1.81 eV)>NO (−2 eV). However, in case of C17N, the interaction with CO and NH3 results into physisorption, and chemisorption is observed only for its interaction with NO gas molecule. The adsorption energy order goes as: CO (−0.15 eV)>NH3 (−0.25 eV)>NO (−1.32 eV). The long recovery time in case of C17B nanocluster after the adsorption, makes it suitable for removal application, whereas shorter recovery time (in case of C17N nanocluster for CO and NH3 adsorption), is suitable for sensor application.

show abstract

“…To ensure the stabilities of C 17 X (X=B, N) nanoclusters, the formation energies (E form ) have been calculated: [24]

\vcenter{\openup.5em\halign{$\displaystyle{#}$\cr {\rm E}{_{{\rm form}}}=[{\rm E}({\rm C}{_{17}}{\rm X})- 17\mskip2mu \cdot \mskip2mu {\rm E}({\rm C})- {\rm E}({\rm X})]/18\hfill\cr}}

…”

Section: Resultsmentioning

confidence: 99%

“…To ensure the stabilities of C 17 X (X = B, N) nanoclusters, the formation energies (E form ) have been calculated: [24] ChemistrySelect…”

Section: Physical and Electronic Characteristics Of B N Doped C 18 Na...mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Cyclo[18]carbon as a Hazardous Gas Scavenger: Effect of Boron and Nitrogen Doping on Molecular Adsorption

et al. 2023

View full text Add to dashboard Cite

show abstract

“…The wB97XD functional employees the D2 dispersion Grimme’s model, which is considered as the latest version, which includes empirical dispersion by Head–Gordon et al [ 61 ]. The ωB97XD method is a well reported hybrid functional that mainly accounts for the accurate investigation of dispersion forces and long-range corrections [ 62 , 63 , 64 ]. wB97XD has been considered as an accurate functional in predicting molecular geometries.…”

Section: Methodsmentioning

confidence: 99%

Hydrogen Dissociation Reaction on First-Row Transition Metal Doped Nanobelts

et al. 2023

View full text Add to dashboard Cite

Zigzag molecular nanobelts have recently captured the interest of scientists because of their appealing aesthetic structures, intriguing chemical reactivities, and tantalizing features. In the current study, first-row transition metals supported on an H6-N3-belt[6]arene nanobelt are investigated for the electrocatalytic properties of these complexes for the hydrogen dissociation reaction (HDR). The interaction of the doped transition metal atom with the nanobelt is evaluated through interaction energy analysis, which reveals the significant thermodynamic stability of TM-doped nanobelt complexes. Electronic properties such as frontier molecular orbitals and natural bond orbitals analyses are also computed, to estimate the electronic perturbation upon doping. The highest reduction in the HOMO–LUMO energy gap compared to the bare nanobelt is seen in the case of the Zn@NB catalyst (4.76 eV). Furthermore, for the HDR reaction, the Sc@NB catalyst displays the best catalytic activity among the studied catalysts, with a hydrogen dissociation barrier of 0.13 eV, whereas the second-best catalytic activity is observed for the Zn@NB catalyst (0.36 eV). It is further found that multiple active sites, i.e., the presence of the metal atom and nitrogen atom moiety, help to facilitate the dissociation of the hydrogen molecule. These key findings of this study enhance the understanding of the relative stability, electronic features, and catalytic bindings of various TM@NB catalysts.

show abstract

Transition metal-modified armchair graphene network for high-performance hydrogen evolution reaction catalysts

Sakr,

Saad,

Teleb

et al. 2025

Diamond and Related Materials

View full text Add to dashboard Cite

Density functional theory study of the hydrogen evolution reaction in haeckelite boron nitride quantum dots

Cited by 19 publications

References 62 publications

Cyclo[18]carbon as a Hazardous Gas Scavenger: Effect of Boron and Nitrogen Doping on Molecular Adsorption

Cyclo[18]carbon as a Hazardous Gas Scavenger: Effect of Boron and Nitrogen Doping on Molecular Adsorption

Hydrogen Dissociation Reaction on First-Row Transition Metal Doped Nanobelts

Transition metal-modified armchair graphene network for high-performance hydrogen evolution reaction catalysts

Contact Info

Product

Resources

About