(WFRF:(Banerjee Amitava))
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- Banerjee, AmitavaKTH,Uppsala universitet,Materialteori,Applied Materials Physics, Department of Materials and Engineering, Royal Institute of Technology (KTH), Stockholm, Sweden,Materialvetenskap,Uppsala Univ, Dept Phys & Astron, Mat Theory Div, Condensed Matter Theory Grp, Box 516, S-75120 Uppsala, Sweden (author)
Reaction Coordinate Mapping of Hydrogen Evolution Mechanism on Mg3N2Monolayer
- Article/chapterEnglish2020
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- Elsevier BV,2020
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- LIBRIS-ID:oai:DiVA.org:uu-381723
- https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-381723URI
- https://doi.org/10.1016/j.ijhydene.2020.06.158DOI
- https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-281506URI
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- Language:English
- Summary in:English
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- Part of John Wärå´s doctoral thesis "Water Splitting Mechanism on 2D Catalytic Materials: DFT based Theoretical Investigations", 2019.
- QC 20201019
- In this work, we have envisaged the hydrogen evolution reaction (HER) mechanism on Mg3N2 monolayer based on electronic structure calculations within the framework of density functional theory (DFT) formalism. The semiconducting nature of Mg3N2 monolayer motivates us to investigate the HER mechanism on this sheet. We have constructed the reaction coordinate associated with HER mechanism after determining the hydrogen adsorption energy on Mg3N2 monolayer, while investigating all possible adsorption sites. After obtaining the adsorption energy, we subsequently obtain the adsorption free energy while adding zero point energy difference (Delta ZPE) and entropic contribution (T Delta S). We have not only confined our investigations to a single hydrogen, but have thoroughly observed the adsorption phenomena for increasing number of hydrogen atoms on the surface. We have determined the projected density of states (DOS) in order to find the elemental contribution in the valence band and conduction band regime for all the considered cases. We have also compared the work function value among all the cases, which quantifies the amount of energy required for taking an electron out of the surface. The charge transfer mechanism is also being investigated in order to correlate with the HER mechanism with amount of charge transfer. This is the first attempt on this material to the best of our knowledge, where theoretical investigation has been done to mapping the reaction coordinate of HER mechanism with the associated charge transfer process and the work function values, not only for single hydrogen adsorption, but also for increasing number of adsorbed hydrogen.
Subject headings and genre
- NATURVETENSKAP Kemi Teoretisk kemi hsv//swe
- NATURAL SCIENCES Chemical Sciences Theoretical Chemistry hsv//eng
- NATURVETENSKAP Fysik Den kondenserade materiens fysik hsv//swe
- NATURAL SCIENCES Physical Sciences Condensed Matter Physics hsv//eng
- Reaction coordinate
- Hydrogen evolution reaction (HER)
- Mg3N2 monolayer
- Charge transfer mechanism
- Work function
- Physics with spec. in Atomic, Molecular and Condensed Matter Physics
- Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik
Added entries (persons, corporate bodies, meetings, titles ...)
- Chakraborty, SudipUppsala universitet,Materialteori,Discipline of Physics, Indian Institute of Technology (IIT) Indore, Indore, Madhya Pradesh, India,Uppsala Univ, Dept Phys & Astron, Mat Theory Div, Condensed Matter Theory Grp, Box 516, S-75120 Uppsala, Sweden.;Indian Inst Technol IIT Indore, Discipline Phys, Indore 453552, Madhya Pradesh, India.(Swepub:uu)sudch599 (author)
- Ahuja, Rajeev,1965-KTH,Uppsala universitet,Materialteori,Discipline of Physics, Indian Institute of Technology (IIT) Indore, Indore, Madhya Pradesh, India,Materialvetenskap,Condensed Matter Theory Group, Materials Theory Division, Department of Physics and Astronomy, Uppsala University, Box -516, Uppsala, 75120, Sweden(Swepub:kth)u1l4ct57 (author)
- Uppsala universitetMaterialteori (creator_code:org_t)
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- In:International Journal of Hydrogen Energy: Elsevier BV0360-31991879-3487
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