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10.1021/acs.langmuir.5c04320 http://scihub22266oqcxt.onion/10.1021/acs.langmuir.5c04320 41319213!?!41319213 Warning: file_get_contents(https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pubmed&id=41319213&cmd=llinks): Failed to open stream: HTTP request failed! HTTP/1.1 429 Too Many Requests in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 215       Langmuir 2025 ; ? (?): ? Nephropedia Template TP {{tp|p=41319213|t=2025. Reorientational Water Diffusion on Tc(0001) from First-Principles: A Contrasting Model to H(2)O/Pt(111) |pdf=|usr=}}{{41319213}} gab.com Text Reorientational Water Diffusion on Tc(0001) from First-Principles: A Contrasting Model to H(2)O/Pt(111) JO: Langmuir http://www.kidney.de/pget.php?&tw=1&pmid=41319213 #FOAvip Water diffusion on metal surfaces plays a crucial role in various electrochemical and catalytic processes. Through density functional theory (DFT) calculations, we have revealed how the occupancy of d-shell electronic structures affects the diffusion mechanisms, orbital competitions, coherent HOMO couplings, and vibronic couplings in atop-to-atop (ATA) reorientational diffusion of water on metal surfaces. Our results indicate that H-up mediated ATA mechanism on Tc(0001) is thermodynamically favorable at low temperatures, in sharp contrast to the flat-hopping mechanism favored in H(2)O/Pt(111). The HVP, HUP, and HDN mechanisms in H(2)O/Tc(0001) show balanced orbital competition, whereas only the HVP mechanism in H(2)O/Pt(111) exhibits this type of orbital competition. The electronic rule of orientation-independent coherent HOMO coupling modes identified on Pt(111) shows a breakdown for H(2)O/Tc(0001), which exhibits orientation dependence instead; the H-down-mediated mechanisms show the increased amplitude of the coherent HOMO couplings, while the H-up-mediated mechanisms show a decreased amplitude. Furthermore, the decoupled vibronic couplings between symmetric OH stretching and HOMO states observed in H(2)O/Pt(111) are unexpectedly absent in H(2)O/Tc(0001), whereas the Tc(0001)-supported HUF mechanism generates decoupled vibronic couplings between asymmetric OH stretching and HOMO states. Additionally, coupled vibronic couplings between water bending and HOMO states are observed in the HDW mechanism on Tc(0001). These findings offer new insights into the bonding nature of water-metal interactions during transient diffusion and lay a solid foundation for future research on electrocatalysis with electronic descriptors. Twit Text FOAVip Reorientational Water Diffusion on Tc(0001) from First-Principles: A Contrasting Model to H(2)O/Pt(111) ????Langmuir http://www.kidney.de/pget.php?&tw=1&pmid=41319213 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=41319213 #FOAvip English Wikipedia <ref>{{Cite pmid|41319213}}</ref> Reorientational Water Diffusion on Tc(0001) from First-Principles: A Contrasting Model to H(2)O/Pt(111) #MMPMID41319213 Deng H; Huang Y; Li J Langmuir 2025[Nov]; ? (?): ? PMID41319213show ga Water diffusion on metal surfaces plays a crucial role in various electrochemical and catalytic processes. Through density functional theory (DFT) calculations, we have revealed how the occupancy of d-shell electronic structures affects the diffusion mechanisms, orbital competitions, coherent HOMO couplings, and vibronic couplings in atop-to-atop (ATA) reorientational diffusion of water on metal surfaces. Our results indicate that H-up mediated ATA mechanism on Tc(0001) is thermodynamically favorable at low temperatures, in sharp contrast to the flat-hopping mechanism favored in H(2)O/Pt(111). The HVP, HUP, and HDN mechanisms in H(2)O/Tc(0001) show balanced orbital competition, whereas only the HVP mechanism in H(2)O/Pt(111) exhibits this type of orbital competition. The electronic rule of orientation-independent coherent HOMO coupling modes identified on Pt(111) shows a breakdown for H(2)O/Tc(0001), which exhibits orientation dependence instead; the H-down-mediated mechanisms show the increased amplitude of the coherent HOMO couplings, while the H-up-mediated mechanisms show a decreased amplitude. Furthermore, the decoupled vibronic couplings between symmetric OH stretching and HOMO states observed in H(2)O/Pt(111) are unexpectedly absent in H(2)O/Tc(0001), whereas the Tc(0001)-supported HUF mechanism generates decoupled vibronic couplings between asymmetric OH stretching and HOMO states. Additionally, coupled vibronic couplings between water bending and HOMO states are observed in the HDW mechanism on Tc(0001). These findings offer new insights into the bonding nature of water-metal interactions during transient diffusion and lay a solid foundation for future research on electrocatalysis with electronic descriptors. ?Reorientational Water Diffusion on Tc(0001) from First-Principles: A C(epmc).pdf DeepDyve Pubget Overpricing