کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
4907692 | 1426575 | 2017 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principles molecular dynamics simulation for electrochemical hydrogen production by 4,4â²-bipyridine molecular catalyst on silver electrode
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
مهندسی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: First-principles molecular dynamics simulation for electrochemical hydrogen production by 4,4â²-bipyridine molecular catalyst on silver electrode First-principles molecular dynamics simulation for electrochemical hydrogen production by 4,4â²-bipyridine molecular catalyst on silver electrode](/preview/png/4907692.png)
چکیده انگلیسی
Electrochemical hydrogen evolution reaction (HER) on silver is significantly accelerated by adding 4,4â²-bipyridine (BiPy) into neutral or alkaline aqueous solution (T. Uchida et al. J. Am. Chem. Soc., 130 (2008) 10826). The mechanism of the accelerated HER by BiPy is studied by the first-principles molecular dynamics simulation with the constant Fermi energy scheme of the effective screening medium (ESM) method. The simulation shows that H2 is evolved through the following three steps: First, BiPy adsorbed on the electrode via one N-end directing another N-end toward the solution is reduced to N-hydro BiPy radical (BiPy-Hâ
), in which H is bonded to N atom of the solution side. BiPy-Hâ
is further reduced to N,C(3)-dihydro BiPy with an activation free energy of 0.5Â eV by the second proton-coupled electron transfer. Finally, H2 is released from the two H atoms on N and C(3) of N,C(3)-dihydro BiPy by the assist of H2O or OHâ. BiPy is reproduced by the H2 evolution and the processes are catalytic-cycled.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Electroanalytical Chemistry - Volume 800, 1 September 2017, Pages 13-18
Journal: Journal of Electroanalytical Chemistry - Volume 800, 1 September 2017, Pages 13-18
نویسندگان
Tamio Ikeshoji, Taro Uchida, Minoru Otani, Masatoshi Osawa,