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Hai Xiao, Hyeyoung Shin, William A Goddard
The oxygen evolution reaction (OER) is critical to solar production of fuels, but the reaction mechanism underlying the performance for a best OER catalyst, Fe-doped NiOOH [(Ni,Fe)OOH], remains highly controversial. We used grand canonical quantum mechanics to predict the OER mechanisms including kinetics and thus overpotentials as a function of Fe content in (Ni,Fe)OOH catalysts. We find that density functional theory (DFT) without exact exchange predicts that addition of Fe does not reduce the overpotential much...
May 21, 2018: Proceedings of the National Academy of Sciences of the United States of America
Laura C Dzugan, Jamie Matthews, Amitabha Sinha, Anne B McCoy
No abstract text is available yet for this article.
May 17, 2018: Journal of Physical Chemistry. A
Yanzhou Wang, Panpan Gao, Xiaoxu Wang, Jinrong Huo, Lu Li, Yajing Zhang, Alex A Volinsky, Ping Qian, Yanjing Su
The pursuit of catalysts to promote effective water oxidization to produce oxygen has become a research subject of high priority for water splitting. Here, first-principles calculations are employed to study the water-splitting oxygen evolution reaction (OER) on ∼1.5 nm diameter Au13@Ni120P50 core-shell nanoclusters. Water splitting to produce oxygen proceeds in four intermediate reaction steps (OH*, O*, OOH* and O2). Adsorption configurations and adsorption energies for the species involved in OER on both Au13@Ni120P50 cluster and Ni12P5(001) supported by Au are presented...
May 16, 2018: Physical Chemistry Chemical Physics: PCCP
Jacci Yuill
GPs' workload has increased significantly in recent years affecting their ability to provide high-quality services, and consequently there is increasing focus on nurses to provide a solution. There is little evidence of how advanced nurse practitioners (ANPs) experience their role in out of hours (OOH) services, and it is important to understand their perceptions of this and the challenges they may face in supporting service development and improvement. This article evaluates the role and experiences of ANPs working in an OOH urgent primary care service and identifies important factors that affect their roles...
May 15, 2018: Nursing Management (Harrow)
Filippos T Filippidis, Anthony A Laverty
BACKGROUND: The popularity of the Eurovision Song Contest (ESC) in Europe has been high for decades. We aimed to assess whether a country's performance in the ESC is associated with life satisfaction and suicide mortality in European countries. METHODS: We analysed nationally representative Eurobarometer survey data on life satisfaction from 33 European countries (N = 162,773) and country-level standardised suicide mortality data for years 2009 to 2015. The associations of winning the Contest, performing terribly, and higher final ranking with life satisfaction and suicide rates were all assessed...
May 11, 2018: BMC Public Health
Rachel Brettell, Rebecca Fisher, Helen Hunt, Sophie Garland, Daniel Lasserson, Gail Hayward
OBJECTIVES: Out-of-hours (OOH) primary care services are a key element of community care at the end of life, yet there have been no previous attempts to describe the scope of this activity. We aimed to establish the proportion of Oxfordshire patients who were seen by the OOH service within the last 30 days of life, whether they were documented in a palliative phase of care and the demographic and clinical features of these groups. DESIGN: Population-based study linking a database of patient contacts with OOH primary care with the register of all deaths within Oxfordshire (600 000 population) during 13 months...
April 30, 2018: BMJ Open
Subhasree Kal, Apparao Draksharapu, Lawrence Que
[Fe(β-BPMCN)(CH3 CN)2 ]2+ (1, BPMCN = N,N'-bis(pyridyl-2-methyl)- N,N'-dimethyl-trans-1,2-diaminocyclo-hexane) is a relatively poor catalyst for cyclohexane hydroxylation by H2 O2 and cannot perform benzene hydroxylation. However, addition of Sc3+ activates the 1/H2 O2 reaction mixture to be able to hydroxylate cyclohexane and benzene within seconds at -40 °C. A metastable S = ½ FeIII -(η1 -OOH) intermediate 2 is trapped at -40 °C that undergoes rapid decay upon addition of Sc3+ at rates independent of [substrate] but linearly dependent on [Sc3+ ]...
April 5, 2018: Journal of the American Chemical Society
Bertwin Krug, Annelies Colliers, Jan Matthys, Sibyl Anthierens, Hilde Philips, Jorn Damen, Samuel Coenen, Roy Remmen
Background Video-recordings of consultations are used by general practitioner (GP) trainees to enable reflection on aspects of knowledge, skills and attitudes. Typically, these recordings are made during office hours in general practice, but little is known about using video-recording during out of hours (OOH) care, which is an important and distinct part of a GP's work. To be able to record consultations during OOH care (i.e. at the emergency department (ED) and at the General Practitioner Cooperative (GPC)), patients must be willing to cooperate and give informed consent...
April 2, 2018: Acta Clinica Belgica
Muhammad Masood Hussain, Adam Alexander Razak, Syed Sibet Hassan, Kishor A Choudhari, George Michael Spink
INTRODUCTION: Cauda equina syndrome (CES) is a condition with significant implications and medico-legal profile. The literature still lacks large primary studies to provide strong evidence for a robust management pathway. Statements from Neurosurgical and Spinal societies support early diagnosis and imaging but this has not resulted in any noticeable shift in referral pattern. We strongly feel the need for a nationally agreed, evidence-based referral pathway in practice. We present our large series and in-depth analysis of the referral pathway to provide strong evidence for more robust referrals and management...
April 2, 2018: British Journal of Neurosurgery
Wei Liu, Yang Hou, Zhan Lin, Shikuan Yang, Chunlin Yu, Chaojun Lei, Xiaolin Wu, Denghong He, Qing Jia, Guokui Zheng, Xingwang Zhang, Lecheng Lei
Exploring efficient and cheap oxygen evolution reaction (OER) electrocatalysts is of great significance for electrochemical water splitting. Herein, we successfully prepared an efficient ternary electrocatalyst of porous cobalt oxynitride (Co3OxNy) nanosheets by a simple nitridation strategy. Specifically, the CoON PNS-400 offered a low OER overpotential of 0.23 V to achieve the catalytic current density of 10 mA cm-2 and a small Tafel slope of 48 mV dec-1 in alkali, outperforming most of the first-row transition metal based OER electrocatalysts...
March 25, 2018: ChemSusChem
Li Zhang, Hongsheng Yuan, Yue Meng, Ho-Kwang Mao
A deep lower-mantle (DLM) water reservoir depends on availability of hydrous minerals which can store and transport water into the DLM without dehydration. Recent discoveries found hydrous phases AlOOH ( Z = 2) with a CaCl2 -type structure and FeOOH ( Z = 4) with a cubic pyrite-type structure stable under the high-pressure-temperature ( P-T ) conditions of the DLM. Our experiments at 107-136 GPa and 2,400 K have further demonstrated that (Fe,Al)OOH is stabilized in a hexagonal lattice. By combining powder X-ray-diffraction techniques with multigrain indexation, we are able to determine this hexagonal hydrous phase with a = 10...
March 20, 2018: Proceedings of the National Academy of Sciences of the United States of America
S Jeremić, A Amić, M Stanojević-Pirković, Z Marković
Disruption of homeostasis can increase the amount of free radicals formed during metabolic processes. This phenomenon known as oxidative stress can have numerous negative outcomes. The role of dietary antioxidants is to help the prevention of oxidative stress. We investigated free radical scavenging capacity of six structurally similar anthraquinones (alizarin, purpurin, chrysophanol, emodin, aloe-emodin and 1,3,8-trihydroxyanthraquinone) for inactivating a set of ten hydroxy and peroxy free radicals. The antioxidant capacity of anthraquinones was estimated by considering Gibbs free energy of three studied reaction mechanisms: hydrogen atom transfer (HAT), single-electron transfer followed by proton transfer (SET-PT) and sequential proton loss electron transfer (SPLET)...
March 14, 2018: Organic & Biomolecular Chemistry
Hifza Jabeen, Samia Saleemi, Humaira Razzaq, Azra Yaqub, Saira Shakoor, Rumana Qureshi
Reactive oxygen (hydroxyl OH, hydroperoxyl OOH) species are highly unstable to be studied experimentally under normal conditions. The present study reports the antioxidant potential of the vitamins namely ascorbic acid, riboflavin and nicotinic acid against these reactive oxygen species (ROS) using the predictive power of Density Functional Theory (DFT) (B3LYP with 6311G basis set) calculations. The order of reactivity of aforementioned vitamins was assessed by determining the bond dissociation enthalpy (BDE) of the OH bond, which is the controlling factor, if hydrogen atom transfer (HAT) mechanism is considered...
March 2018: Journal of Photochemistry and Photobiology. B, Biology
Zhen Liu, Vinh Son Nguyen, Jeremy Harvey, Jean-François Müller, Jozef Peeters
In this work, we theoretically elucidated the mechanism and predicted the major products of the photolysis of α-hydroperoxycarbonyls, known to be products of the atmospheric oxidation of biogenic volatile organic compounds (BVOC) and components of secondary organic aerosol (SOA) in rural and remote areas. Using 2-hydroperoxypropanal OCHCH(OOH)CH3 as a model compound, we show that the likely major photolysis mechanism is a fast 1,5 H-shift in the initially excited singlet S1 state followed by spontaneous elimination of singlet oxygen to yield an enol HOCH[double bond, length as m-dash]CHCH3 , while intersystem crossing (ISC) to the triplet T1 state and C-C scission into HC˙O + HOOC˙HCH3 followed by expulsion of a hydroxyl radical from the unstable HOOC˙HCH3 is another product channel...
March 7, 2018: Physical Chemistry Chemical Physics: PCCP
Sheng-Hua Ye, Zi-Xiao Shi, Jin-Xian Feng, Ye-Xiang Tong, Gao-Ren Li
Iron-substituted CoOOH porous nanosheet arrays grown on carbon fiber cloth (denoted as Fex Co1-x OOH PNSAs/CFC, 0≤x≤0.33) with 3D hierarchical structures are synthesized by in situ anodic oxidation of α-Co(OH)2 NSAs/CFC in solution of 0.01 m (NH4 )2 Fe(SO4 )2 . X-ray absorption fine spectra (XAFS) demonstrate that CoO6 octahedral structure in CoOOH can be partially substituted by FeO6 octahedrons during the transformation from α-Co(OH)2 to Fex Co1-x OOH, and this is confirmed for the first time in this study...
March 1, 2018: Angewandte Chemie
Shize Liu, Lin Cheng, Kai Li, Ying Wang, Yuewen Yang, Zhijian Wu
The transition metal and nitrogen co-doped graphene as efficient electrocatalysts of oxygen reduction reaction (ORR) is promising to achieve large-scale applications of the full cells. In this work, we investigated the active sites and ORR mechanism on IrN4 doped divacancy graphene (IrN4 -Gra) by using the density functional method. The active sites are identified as the IrN4 moiety and its adjacent ten C atoms. ORR on IrN4 -Gra is a four-electron process. OOH hydrogenated into OH + OH is the kinetically most favorable pathway...
March 2018: Journal of Molecular Graphics & Modelling
Maria L Corrado, Tanja Knaus, Francesco G Mutti
The styrene monooxygenase (SMO) system from Pseudomonas sp. consists of two enzymes (StyA and StyB). StyB catalyses the reduction of FAD at the expense of NADH. After the transfer of FADH2 from StyB to StyA, reaction with O2 generates FAD-OOH, which is the epoxidising agent. The wastage of redox equivalents due to partial diffusive transfer of FADH2 , the insolubility of recombinant StyB and the impossibility of expressing StyA and StyB in a 1:1 molar ratio reduce the catalytic efficiency of the natural system...
April 4, 2018: Chembiochem: a European Journal of Chemical Biology
Lucienne Buannic, Luke Sperrin, Riza Dervişoğlu, Frédéric Blanc, Clare P Grey
Perovskite-based material Sc-doped BaZrO3 is a promising protonic conductor but with substantially lower conductivities than its Y-doped counterpart. 1H solid-state NMR spectroscopy in combination with DFT modelling was used to analyze the protonic distribution in BaZr1-xScxO3-x/2-y(OH)2y and its effect on charge carrier mobility. 1H single pulse and 1H-45Sc TRAPDOR MAS NMR experiments highlighted the mobile character of the proton charge carriers at room temperature, giving rise to a single broad resonance, protons hopping between multiple sites on the NMR timescale...
January 25, 2018: Physical Chemistry Chemical Physics: PCCP
Joseph H Montoya, Andrew D Doyle, Jens K Nørskov, Aleksandra Vojvodic
The reactivity of solid oxide surfaces towards adsorption of oxygen and hydrogen is a key metric for the design of new catalysts for electrochemical water splitting. In this paper, we report on trends in the adsorption energy of different adsorbed intermediates derived from the oxidation and reduction of water for ternary ABO3 oxides in the cubic perovskite structure. Our findings support a previously reported trend that rationalizes the observed lower bound in oxygen evolution (OER) overpotentials from correlations in OH* and OOH* adsorption energies...
January 31, 2018: Physical Chemistry Chemical Physics: PCCP
Mette Tranberg, Peter Vedsted, Bodil Hammer Bech, Morten Bondo Christensen, Søren Birkeland, Grete Moth
BACKGROUND: Low patient satisfaction with the quality of out-of-hours primary care (OOH-PC) has been linked with several individual and organizational factors. However, findings have been ambiguous and may not apply to the Danish out-of-hours (OOH) setting in which general practitioners (GPs) perform the initial telephone triage. This study aimed to identify patient-related, GP-related and organizational factors associated with low patient satisfaction. METHODS: The study was based on data from a 1-year population-based survey of OOH-PC (LV-KOS) in the Central Denmark Region in 2010-2011...
January 11, 2018: BMC Family Practice
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