کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
187927 459650 2012 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First-principles computational electrochemistry: Achievements and challenges
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی مهندسی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
First-principles computational electrochemistry: Achievements and challenges
چکیده انگلیسی

The use of first-principles computational techniques, such as density functional theory (DFT), to understand electrochemical reactions is witnessing an ever increasing popularity within the physical electrochemistry community. However, applying DFT to electrochemical interfaces is still a challenging and far-from-straightforward process. In the past decade, considerable effort has been put into the development of consistent frameworks able to provide reasonable explanations for several unresolved experimental questions, especially in the field of electrocatalysis. Moreover, there exist some successful examples in which these models have been able to predict and guide experiments, leading to synthesis of catalyst materials with improved activities. Nevertheless, first-principles computational electrochemistry is still a field under development and its accuracy is limited by the size and complexity of the simulated systems. Here we will review the achievements of the free-energy approach, or “computational thermodynamics”, to modeling electrochemical processes and discuss its present and future challenges.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Electrochimica Acta - Volume 84, 1 December 2012, Pages 3–11
نویسندگان
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