On the contact values of the density profiles in an electric double layer using density functional theory

• Дата: 2012
• Автори: Bhuiyan, L.B., Henderson, D., Sokołowski, S.
• Формат: Стаття
• Мова: English
• Опубліковано: Інститут фізики конденсованих систем НАН України 2012
• Назва видання: Condensed Matter Physics
• Онлайн доступ: http://dspace.nbuv.gov.ua/handle/123456789/120286
• Назва журналу: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Цитувати: On the contact values of the density profiles in an electric double layer using density functional theory / L.B. Bhuiyan, D. Henderson, S. Sokołowski // Condensed Matter Physics. — 2012. — Т. 15, № 2. — С. 23801:1-10. — Бібліогр.: 40 назв. — англ.

A recently proposed local second contact value theorem [Henderson D., Boda D., J. Electroanal. Chem., 2005, 582, 16] for the charge profile of an electric double layer is used in conjunction with the existing Monte Carlo data from the literature to assess the contact behavior of the electrode-ion distributions predicted by the density functional theory. The results for the contact values of the co- and counterion distributions and their product are obtained for the symmetric valency, restricted primitive model planar double layer for a range of electrolyte concentrations and temperatures. Overall, the theoretical results satisfy the second contact value theorem reasonably well, the agreement with the simulations being semi-quantitative or better. The product of the co- and counterion contact values as a function of the electrode surface charge density is qualitative with the simulations with increasing deviations at higher concentrations.