Ethanol Steam Reforming on Rh Catalysts: Theoretical and Experimental Understanding

Through combined theoretical and experimental efforts, the reaction mechanism of ethanol steam reforming on Rh catalysts was studied. The results suggest that acetaldehyde (CH3CHO) is an important reaction intermediate in the reaction on nanosized Rh catalyst. Our theoretical work suggests that the H-bond effect significantly modifies the ethanol decomposition pathway. The possible reaction pathway on Rh (211) surface is suggested as CH3CH2OH -> CH3CH2O -> CH3CHO -> CH3CO -> CH3 + CO -> CH2 + CO -> CH + CO -> C + CO, followed by the water gas shift reaction to yield H-2 and CO2. In addition, we found that the water-gas shift reaction, not the ethanol decomposition, is the bottleneck for the overall ethanol steam reforming process. The CO + OH association is considered the key step, with a sizable energy barrier of 1.31 eV. The present work first discusses the mechanisms and the water effect in ethanol steam reforming reactions on Rh catalyst from both theoretical and experimental standpoints, which may shed light on designing improved catalysts.

Theoretical and experimental understanding on ethanol steam reforming for H-2 production

H2 is considered to be a potential alternative fuel due to its high energy density by weight and working with pollution free. Currently, ethanol conversion to hydrogen has drawn much attention because it provides a viable way for H2 production from renewable resources. In this work, we combined theoretical and experimental efforts to study the reaction mechanism of ethanol steam reforming on Rh catalysts. The results suggest that acetaldehyde (CH3CHO) is an important reaction intermediate in the reaction on nano-sized Rh catalyst. Our theoretical work suggests that the H-bond effect significantly modifies the ethanol decomposition pathway. The possible reaction pathway on Rh (211) surface is suggested as: CH3CH2OH → CH3CH2O → CH3CHO → CH3CO → CH3+CO → CH2+CO → CH+CO → C+CO, followed by the water gas shift reaction to yield H2 and CO2. It was found that that the water gas shift reaction is paramount in the ethanol steam reforming process.

Book Review: Working with loss and grief: a theoretical and practical approach

THE UPDATED second edition of this text begins with an overview of theories underpinning loss and grief, followed by a comprehensive outline of the author’s ‘range of response to loss’ (RRL) model, which emerged from her own research and experience. The RRL model provides a framework to explore variability in how people respond to grief, and case studies are used to demonstrate its application in practice. This is followed by an outline of the author’s ‘adult attitude to grief’ scale, which can be used to map a person’s grief and generate a grief profile.

"The Constitution in Northern Ireland - After the Scottish Independence Referendum"

This chronicle considers some of the possible developments in the Northern Ireland Peace Process that may be occasioned by the imperatives for wider constitutional change resulting from the Independence Referendum in Scotland in September 2014. After reviewing the devolution story in Scotland, and the developments leading to the referendum, some of the wider tensions that remain within the UK constitution are reviewed, and their impact on the Northern Ireland settlement are considered. Next, attention is given to the range of issues that are presently undermining the continuing success of the Northern Ireland settlement as a mechanism of government and the possibilities for adapting the constitutional architecture to overcome these difficulties.

A Constitution of Social Governance for the European Union

This chapter considers the EU’s socio-economic constitution under the lens of humaneness. It argues that the EU’s unique socio-economic constitution demands equilibrium of socio-economic integration instead of widening the gap between economic integration at EU levels and social integration at national levels. While the EU lacks the legislative competences to achieve this equilibrium, the constitutional principle still prevails. Indeed, the EU competences reflect its own values as well as the socio-economic constitutions of its constituent Member States. These frequently do not allow for total state-governance of social spheres such as working life, education, care or other social services. Instead, societal actors are given scope to (co-)govern these spheres at national levels. Accordingly, the apparent tension between the EU’s socio-economic values and principles and its limited competences in the social policy field can be resolved through a dynamic interpretation of the EU Treaties towards a “constitution of social governance”. This interpretation reads the Treaties as authorising governance by societal actors. The chapter connects the idea of humanness to the ideals of social governance at EU level and proposes two options for practical application of the concept. These are rules for trans-national labour markets based on European collective labour agreements and a European higher education sector developed by agreements between universities.

Law's Ethical, Global and Theoretical Contexts: Essays in Honour of William Twining

Law's Ethical, Global and Theoretical Contexts examines William Twining's principal contributions to law and jurisprudence in the context of three issues which will receive significant scholarly attention over the coming decades. Part I explores human rights, including torture, the role of evidence in human rights cases, the emerging discourse on 'traditional values', the relevance of 'Southern voices' to human rights debates, and the relationship between human rights and peace agreements. Part II assesses the impact of globalization through the lenses of sociology and comparative constitutionalism, and features an analysis of the development of pluralistic ideas of law in the context of privatization. Finally, Part III addresses issues of legal theory, including whether global legal pluralism needs a concept of law, the importance of context in legal interpretation, the effect of increasing digitalization on legal theory, and the utility of feminist and postmodern approaches to globalization and legal theory.

Defining the content and delivery of an intervention to Change AdhereNce to treatment in BonchiEctasis (CAN-BE): a qualitative approach incorporating the Theoretical Domains Framework, behavioural change techniques and stakeholder expert panels

Background
Low patient adherence to treatment is associated with poorer health outcomes in bronchiectasis. We sought to use the Theoretical Domains Framework (TDF) (a framework derived from 33 psychological theories) and behavioural change techniques (BCTs) to define the content of an intervention to change patients’ adherence in bronchiectasis (Stage 1 and 2) and stakeholder expert panels to define its delivery (Stage 3).

Methods
We conducted semi-structured interviews with patients with bronchiectasis about barriers and motivators to adherence to treatment and focus groups or interviews with bronchiectasis healthcare professionals (HCPs) about their ability to change patients’ adherence to treatment. We coded these data to the 12 domain TDF to identify relevant domains for patients and HCPs (Stage 1). Three researchers independently mapped relevant domains for patients and HCPs to a list of 35 BCTs to identify two lists (patient and HCP) of potential BCTs for inclusion (Stage 2). We presented these lists to three expert panels (two with patients and one with HCPs/academics from across the UK). We asked panels who the intervention should target, who should deliver it, at what intensity, in what format and setting, and using which outcome measures (Stage 3).

Results
Eight TDF domains were perceived to influence patients’ and HCPs’ behaviours: Knowledge, Skills, Beliefs about capability, Beliefs about consequences, Motivation, Social influences, Behavioural regulation and Nature of behaviours (Stage 1). Twelve BCTs common to patients and HCPs were included in the intervention: Monitoring, Self-monitoring, Feedback, Action planning, Problem solving, Persuasive communication, Goal/target specified:behaviour/outcome, Information regarding behaviour/outcome, Role play, Social support and Cognitive restructuring (Stage 2). Participants thought that an individualised combination of these BCTs should be delivered to all patients, by a member of staff, over several one-to-one and/or group visits in secondary care. Efficacy should be measured using pulmonary exacerbations, hospital admissions and quality of life (Stage 3).

Conclusions
Twelve BCTs form the intervention content. An individualised selection from these 12 BCTs will be delivered to all patients over several face-to-face visits in secondary care. Future research should focus on developing physical materials to aid delivery of the intervention prior to feasibility and pilot testing. If effective, this intervention may improve adherence and health outcomes for those with bronchiectasis in the future.

Conflict and Peace in Northern Ireland: A Critical-Theoretical Interpretation

Published version (2014) of the WB Yeats Annual Lecture 2013 which I delivered at the University of Sao Paulo, Brazil. A translation in Portuguese was included in this publication, pp. 95-142.

A Constitution of Social Governance for the European Union

his chapter considers the EU’s socio-economic constitution under the lens of humaneness. It argues that the EU’s unique socio-economic constitution demands equilibrium of socio-economic integration instead of widening the gap between economic integration at EU levels and social integration at national levels. While the EU lacks the legislative competences to achieve this equilibrium, the constitutional principle still prevails. Indeed, the EU competences reflect its own values as well as the socio-economic constitutions of its constituent Member States. These frequently do not allow for total state-governance of social spheres such as working life, education, care or other social services. Instead, societal actors are given scope to (co-)govern these spheres at national levels. Accordingly, the apparent tension between the EU’s socio-economic values and principles and its limited competences in the social policy field can be resolved through a dynamic interpretation of the EU Treaties towards a “constitution of social governance”. This interpretation reads the Treaties as authorising governance by societal actors. The chapter connects the idea of humanness to the ideals of social governance at EU level and proposes two options for practical application of the concept. These are rules for trans-national labour markets based on European collective labour agreements and a European higher education sector developed by agreements between universities.

Aggressiveness as a component of fighting ability in pigs using a game-theoretical framework

Understanding animal contests has benefited greatly from employing the concept of fighting ability, termed resource-holding potential (RHP), with body size/weight typically used as a proxy. However, victory does not always go to the larger/heavier contestant and the existing RHP approach thereby fails to accurately predict contest outcome. Aggressiveness, typically studied as a personality trait, might explain part of this discrepancy. We investigated whether aggressiveness forms a component of RHP, examining effects on contest outcome, duration and phases, plus physiological measures of costs (lactate and glucose). Furthermore, using the correct theoretical framework, we provide the first study to investigate whether individuals gather and use information on aggressiveness as part of an assessment strategy. Pigs, Sus scrofa, were assessed for aggressiveness in resident-intruder tests whereby attack latency reflects aggressiveness. Contests were then staged between size-matched animals diverging in aggressiveness. Individuals with a short attack latency in the resident-intruder test almost always initiated the first bite and fight in the subsequent contest. However, aggressiveness had no direct effect on contest outcome, whereas bite initiation did lead to winning in contests without an escalated fight. This indirect effect suggests that aggressiveness is not a component of RHP, but rather reflects a signal of intent. Winner and loser aggressiveness did not affect contest duration or its separate phases, suggesting aggressiveness is not part of an assessment strategy. A greater asymmetry in aggressiveness prolonged contest duration and the duration of displaying, which is in a direction contrary to assessment models based on morphological traits. Blood lactate and glucose increased with contest duration and peaked during escalated fights, highlighting the utility of physiological measures as proxies for fight cost. Integrating personality traits into the study of contest behaviour, as illustrated here, will enhance our understanding of the subtleties of agonistic interactions.

Possibility of designing catalysts beyond the traditional volcano curve: A theoretical framework for multi-phase surfaces

The current theory of catalyst activity in heterogeneous catalysis is mainly obtained from the study of catalysts with mono-phases, while most catalysts in real systems consist of multi-phases, the understanding of which is far short of chemists' expectation. Density functional theory (DFT) and micro-kinetics simulations are used to investigate the activities of six mono-phase and nine bi-phase catalysts, using CO hydrogenation that is arguably the most typical reaction in heterogeneous catalysis. Excellent activities that are beyond the activity peak of traditional mono-phase volcano curves are found on some bi-phase surfaces. By analyzing these results, a new framework to understand the unexpected activities of bi-phase surfaces is proposed. Based on the framework, several principles for the design of multi-phase catalysts are suggested. The theoretical framework extends the traditional catalysis theory to understand more complex systems.

Vibrational excitation of the N2+ first negative (0,0), (1,0) and (2,0) bands by electron impact: a theoretical study using the R-matrix approach

Ab initio cross section calculations for vibronic excitation using the R -matrix approach have been performed on the N 2 + molecular ion complex. A three-state close-coupling expansion is used where the electronic target states; X 2 g + , A 2 u and B 2 u + of the molecular cation are represented by a valence configuration-interaction approximation. A non-adiabatic approximation is invoked to study vibronic excitation for the first three negative bands, (0,0), (1,0) and (2,0) of the X-B transition (B 2 u + v ´ X 2 g + v ´´ ) of N 2 + . Fixed-nuclei and non-adiabatic cross section results are compared with the available experimental data for the (0,0) band and the breakdown of the adiabatic fixed-nuclei approximation is clearly evident for the vibronic excitation of the (1,0) and (2,0) bands in this molecular ion complex.

Experimental and theoretical photoionization cross sections for Se + from 18 eV to 31 eV

Absolute Se photoionization cross-section measurements and Dirac-Coulomb R -matrix calculations are reported for the photon energy range 18.0 eV – 31.0 eV, which spans the ionization thresholds of the 4 S 0 3/2 ground state and the low-lying 2 D 0 3/2,5/2 and 2 P 0 1/2,3/2 metastable states. The determination of the photoionization and recombination properties of n -capture element ions is motivated by their astrophysical detection and the importance of their elemental abundances in testing theories of nucleosynthesis and stellar structure.