Quantum Chemical Study of the Mechanism of Water Oxidation Catalyzed by a Heterotrinuclear Ru2 Mn Complex.
Sign Up to like & getrecommendations! Published in 2019 at "ChemSusChem"
DOI: 10.1002/cssc.201802395
Abstract: The heterotrinuclear complex A {[RuII (H2 O)(tpy)]2 (μ-[MnII (H2 O)2 (bpp)2 ])}4+ [tpy=2,2':6',2''-terpyridine, bpp=3,5-bis(2-pyridyl)pyrazolate] was found to catalyze water oxidation both electrochemically and photochemically with [Ru(bpy)3 ]3+ (bpy=2,2'-bipyridine) as the photosensitizer and Na2 S2 O8 as… read more here.
Keywords: mechanism water; oxidation; water; water oxidation ... See more keywords
On the use of metal cation-exchanged zeolites in sorption thermochemical storage: Some practical aspects in reference to the mechanism of water vapor adsorption
Sign Up to like & getrecommendations! Published in 2017 at "Solar Energy Materials and Solar Cells"
DOI: 10.1016/j.solmat.2017.11.020
Abstract: Abstract The sodium form of industrial X-zeolite (13X) was compared with two other samples obtained by a partial (about 70%) cation exchange with Mg2+ (Mg-X) or a complete exchange with Ca2+ (Ca-X) in view of… read more here.
Keywords: storage; adsorption; mechanism water; water ... See more keywords
Dissociation Mechanism of Water Molecules on the PuO2(110) Surface: An Ab Initio Molecular Dynamics Study
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.7b08864
Abstract: Reactions between water and plutonium oxide play a key role in determining the oxidation and corrosion rates of plutonium materials. We perform consecutive ab initio molecular dynamics simulations with the DFT + U approach, systematically… read more here.
Keywords: mechanism water; molecular dynamics; dissociation; water ... See more keywords