Ab initio valence bond calculations are performed for the three lowest states of the oxygen molecule (3Σ−g, 1Δg, and 1Σ+g). One objective of the present study was to make a contribution to previous valence bond discussions about the oxygen "double" bond. Further, we study the ...
Correction to adsorbate energy that contains O–O bond: As the GGA calculations overestimate the binding energy of oxygen molecule, a standard O2-overbinding correction (0.33 eV/O2 from the work of Lee et al.17) is applied for the DFT-energy of O2, and surface adsorbates that retain an...
environment. They also include the electron transfer step (Supplementary Information)—that is, the simultaneous TyrZreduction and O6 oxidation, as well as the coupled shift of four protons from initial hydrogen-bond donor to hydrogen-bond acceptor. The nuclear rearrangements around TyrZand the Mn4Ca...
The acidity and basicity constants obtained for polymers are in good agreement with the values for small-molecule analogs. The enthalpies of hydrogen bond ... TK Kwei,EM Pearce,R Fan,... - 《Journal of Polymer Science Part B》 被引量: 143发表: 1986年 High-accuracy coupled-cluster computati...
Bond breaking, electron pushing, and proton pulling: active and passive roles in the interaction between aqueous ions and water as manifested in the O 1s A... A core-ionized H(2)O molecule in liquid water primarily relaxes through normal Auger decay, leading to a two-hole final state in ...
Escherichia coli can not synthesize methionine from 5-methylthioribose (MTR) but instead exports this sulfur-containing, energy-rich molecule into the surr... JA Hughes - 《Canadian Journal of Microbiology》 被引量: 41发表: 2006年 High-index resist for 193-nm immersion lithography In attempt to...
release of an electron and a water molecule (Step II, Eq.3). Thereafter, the nucleophilic attack of OH−on *O yields the intermediate *OOH (Step III, Eq.4). Finally, a further proton-coupled-electron transfer process results in the generation of one oxygen molecule as well as a free...
The OER involved energy conversion and storage devices:asmall molecule electrolyzers,bmetal–air batteries,cregenerative fuel cells. Reproduced with permission [114]. Full size image 2.2.1Conventional Adsorbate Evolution Mechanism Mechanistically, oxygen formation occurs on the surface of the anode electrod...
oxygen molecule by direct *O–*O coupling through the steps Eqs. (11)–(20). The sequence of two *OH adsorption, as well as deprotonation on the M2 dimer, followed the energetically favorable configuration and the eventual release of the coupled oxygen molecule into the next reaction cycle ...
(−25 to −75 °C), due to the complex carbon microenvironment around acid sites. It was reported that the main interaction of the probe molecule (15N ACN) with the hydroxy (in zeolite) is via a N···H–O type hydrogen bond to the Brønsted proton. Until recently, the ...