Victor Azuman, Victor Azuman and Lance Kavalsky, Lance Kavalsky and Venkatasubramanian Viswanathan*, Venkatasubramanian Viswanathan* (2025) ProtonDonorsInfluenceNitrogenAdsorptioninLithium-Mediated ElectrochemicalAmmoniaSynthesis. The Journal of Physical Chemistry CVol 129/Issue 5Article .
![[img]](http://catalysis.eprints.iitm.ac.in/style/images/fileicons/application_pdf.png) |
PDF
- Requires a PDF viewer such as GSview, Xpdf or Adobe Acrobat Reader
6MB |
Abstract
ABSTRACT: Lithium-mediated electrochemical ammonia synthesis (LiMEAS) has recently shown promise toward efficient electrochemical ammoniaproduction.Thisprocess relieson the formation of a lithium nitride filmwhich is subsequently protonatedtoreleaseammonia.Designingtheelectrolytefor this technologyrequirestheselectionofaprotondonor. Inthiswork, weperformafirst-principlesanalysis toinvestigatetheinitial step ofnitrideformationconsidering30differentprotondonors(PD). As abaseline,modelingnitrogenona lithiumsurfacewithout a PD,weobservethatN2doesnotspontaneouslydissociateonthe lithiumsurface. However, explicitly introducing a PD into the systemresults infiveuniquerecurringnitrogenconfigurationson the lithiumslab: (1)embedded, (2)adsorbed, (3) standing, (4) buried,and(5)transferredstates.WeshowthatthesePD-inducedstatespossessanelongatedNâNbondandadsorbmorestrongly onlithium.Usingchargeanalysis,weshowthatthechargetransferredontothesestatesstronglycorrelateswiththechangeintheir bondlength,acrucialparameterfornitrogendissociation.TheseresultssuggestamoreinvolvedroleofthePDintheinitialstagesof nitrideformation, andmotivategreaterconsiderationfor their impactontheLiMEASpathway
| Item Type: | Article |
|---|---|
| Subjects: | Energy Science Energy Science > QD Chemistry |
| ID Code: | 4555 |
| Deposited By: | Professor Balasubramanian Viswanathan |
| Deposited On: | 26 Jun 2025 02:59 |
| Last Modified: | 26 Jun 2025 02:59 |
Repository Staff Only: item control page
