Electrocatalyst Design for Direct Borohydride Oxidation Guided by First Principles
نویسندگان
چکیده
منابع مشابه
First-principles determination of the structure of magnesium borohydride.
The energy landscape of Mg(BH(4))(2) under pressure is explored by ab initio evolutionary calculations. Two new tetragonal structures, with space groups P4 and I4(1)/acd, are predicted to be lower in enthalpy by 15.4 and 21.2 kJ/mol, respectively, than the earlier proposed P4(2)nm phase. We have simulated x-ray diffraction spectra, lattice dynamics, and equations of state of these phases. The d...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry C
سال: 2017
ISSN: 1932-7447,1932-7455
DOI: 10.1021/acs.jpcc.6b12159