Hydrogen Dissociation Reaction on First-Row Transition Metal Doped Nanobelts
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 H<sub>6</sub>-N<sub>3</sub&...
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2023-03-01
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| Online Access: | https://www.mdpi.com/1996-1944/16/7/2792 |
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| author | Imene Bayach Sehrish Sarfaraz Nadeem S. Sheikh Kawther Alamer Nadiah Almutlaq Khurshid Ayub |
| author_facet | Imene Bayach Sehrish Sarfaraz Nadeem S. Sheikh Kawther Alamer Nadiah Almutlaq Khurshid Ayub |
| author_sort | Imene Bayach |
| collection | DOAJ |
| description | 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 H<sub>6</sub>-N<sub>3</sub>-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. |
| first_indexed | 2024-03-11T05:31:24Z |
| format | Article |
| id | doaj.art-1beec069144b42a0a64467ed95ad6a47 |
| institution | Directory Open Access Journal |
| issn | 1996-1944 |
| language | English |
| last_indexed | 2024-03-11T05:31:24Z |
| publishDate | 2023-03-01 |
| publisher | MDPI AG |
| record_format | Article |
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| spelling | doaj.art-1beec069144b42a0a64467ed95ad6a472023-11-17T17:05:11ZengMDPI AGMaterials1996-19442023-03-01167279210.3390/ma16072792Hydrogen Dissociation Reaction on First-Row Transition Metal Doped NanobeltsImene Bayach0Sehrish Sarfaraz1Nadeem S. Sheikh2Kawther Alamer3Nadiah Almutlaq4Khurshid Ayub5Department of Chemistry, College of Science, King Faisal University, Al-Ahsa 31982, Saudi ArabiaDepartment of Chemistry, COMSATS University Islamabad, Abbottabad Campus, Abbottabad 22060, PakistanChemical Sciences, Faculty of Science, Universiti Brunei Darussalam, Jalan Tungku Link, Gadong BE1410, BruneiDepartment of Chemistry, College of Science, King Faisal University, Al-Ahsa 31982, Saudi ArabiaDepartment of Chemistry, College of Science, King Faisal University, Al-Ahsa 31982, Saudi ArabiaDepartment of Chemistry, COMSATS University Islamabad, Abbottabad Campus, Abbottabad 22060, PakistanZigzag 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 H<sub>6</sub>-N<sub>3</sub>-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.https://www.mdpi.com/1996-1944/16/7/2792molecular nanobeltstransition metaldissociation barrierdensity functional theoryhydrogen molecule |
| spellingShingle | Imene Bayach Sehrish Sarfaraz Nadeem S. Sheikh Kawther Alamer Nadiah Almutlaq Khurshid Ayub Hydrogen Dissociation Reaction on First-Row Transition Metal Doped Nanobelts Materials molecular nanobelts transition metal dissociation barrier density functional theory hydrogen molecule |
| title | Hydrogen Dissociation Reaction on First-Row Transition Metal Doped Nanobelts |
| title_full | Hydrogen Dissociation Reaction on First-Row Transition Metal Doped Nanobelts |
| title_fullStr | Hydrogen Dissociation Reaction on First-Row Transition Metal Doped Nanobelts |
| title_full_unstemmed | Hydrogen Dissociation Reaction on First-Row Transition Metal Doped Nanobelts |
| title_short | Hydrogen Dissociation Reaction on First-Row Transition Metal Doped Nanobelts |
| title_sort | hydrogen dissociation reaction on first row transition metal doped nanobelts |
| topic | molecular nanobelts transition metal dissociation barrier density functional theory hydrogen molecule |
| url | https://www.mdpi.com/1996-1944/16/7/2792 |
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