Morphology‐Dependent Stability of Complex Metal Hydrides and Their Intermediates Using First‐Principles Calculations
نویسندگان
چکیده
منابع مشابه
Structural stability of complex hydrides: LiBH4 revisited.
A systematic approach to study the phase stability of LiBH4 based on ab initio calculations is presented. Three thermodynamically stable phases are identified and a new phase of Cc symmetry is proposed for the first time for a complex hydride. The x-ray diffraction pattern and vibrational spectra of the Cc structure agree well with recently reported experimental data on LiBH4. Calculations of t...
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هدف از این مطالعه بررسی امکان استفاده از داروهای شناخته شده در درمان سایر بیماریها به عنوان داروهای ضد سرطان است. همچنین با استفاده از این داروها در ساختمان کمپلکس فلز می توان شاخص های دارویی بدست آمده را بررسی نمود. داروی ضد ویروس ایدز(hiv)به نام زیدوودین(azt)انتخاب و.کمپلکس.محلول.در.آب[pt(azt)2]cl2سنتزو به روشهای مختلف فیزیکی و شیمیایی شناسایی گردید. بر هم کنش مقایسه ای این دارو و کمپلکس پلا...
15 صفحه اولIdentification of destabilized metal hydrides for hydrogen storage using first principles calculations.
Hydrides of period 2 and 3 elements are promising candidates for hydrogen storage but typically have heats of reaction that are too high to be of use for fuel cell vehicles. Recent experimental work has focused on destabilizing metal hydrides through alloying with other elements. A very large number of possible destabilized metal hydride reaction schemes exist. The thermodynamic data required t...
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ژورنال
عنوان ژورنال: ChemPhysChem
سال: 2019
ISSN: 1439-4235,1439-7641
DOI: 10.1002/cphc.201801132