Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 9, Issue 8, Pages 1880-1884Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.8b00573
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- European Union's Seventh Framework Programme for research, technological development and demonstration [291771]
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Based on constant Fermi-level molecular dynamics and a proper alignment scheme, we perform simulations of the Pt(111)/water interface under variable bias potential referenced to the standard hydrogen electrode (SHE). Our scheme yields a potential of zero charge mu(pzc), of similar to 0.22 eV relative to the SHE and a double layer capacitance C-dl of similar or equal to 19 mu F cm(-2), in excellent agreement with experimental measurements. In addition, we study the structural reorganization of the electrical double layer for bias potentials ranging from -0.92 eV to +0.44 eV and find that O-down configurations, which are dominant at potentials above the pzc, reorient to favor H-down configurations as the measured potential becomes negative. Our modeling scheme allows one to not only access atomic-scale processes at metal/water interfaces, but also to quantitatively estimate macroscopic electrochemical quantities.
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