کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5421684 | 1507890 | 2015 | 27 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
We present a literature collection of experimental adsorption energies over late transition metal surfaces for systems where we believe the energy measurements are particularly accurate, and the atomic-scale adsorption geometries are particularly well established. We propose that this could become useful for benchmarking theoretical methods for calculating adsorption processes. We compare the experimental results to six commonly used electron density functionals, including some (RPBE, BEEF-vdW) which were specifically developed to treat adsorption processes. The comparison shows that there is ample room for improvements in the theoretical descriptions.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 640, October 2015, Pages 36-44
Journal: Surface Science - Volume 640, October 2015, Pages 36-44
نویسندگان
Jess Wellendorff, Trent L. Silbaugh, Delfina Garcia-Pintos, Jens K. Nørskov, Thomas Bligaard, Felix Studt, Charles T. Campbell,