Adsorption and dissociation of ammonia borane outside and inside single-walled carbon nanotubes : A density functional theory study

Amonia borane (AB) has been identified as a potential candidate highcapacity hydrogen storage material. This work probes the adsorption and dissociation of AB inside and outside single-walled carbon nanotubes (SWCNTs) within the framework of density functional theory. The dissociation barriers of AB have been calculated and compared with that of the isolated AB molecule. On the basis of the present calculations, no notable improvement results from SWCNT confinement; on the contrary, the dissociation barrier slightly increases with respect to isolated AB.

A density functional theory study on CO2 capture and activation by graphene-like boron nitride with boron vacancy

First principle calculations for a hexagonal (graphene-like) boron nitride (g-BN) monolayer sheet in the presence of a boron-atom vacancy show promising properties for capture and activation of carbon dioxide. CO2 is found to decompose to produce an oxygen molecule via an intermediate chemisorption state on the defect g-BN sheet. The three stationary states and two transition states in the reaction pathway are confirmed by minimum energy pathway search and frequency analysis. The values computed for the two energy barriers involved in this catalytic reaction after enthalpy correction indicate that the catalytic reaction should proceed readily at room temperature.

A density functional theory study of CO2 and N2 adsorption on aluminium nitride single walled nanotubes

Strong binding of isolated carbon dioxide (CO2) on aluminium nitride (AlN) single walled nanotubes is verified using two different functionals. Two optimized configurations corresponding to physisorption and chemisorption are linked by a low energy barrier, such that the chemisorbed state is accessible and thermodynamically favored at low temperatures. In contrast, N2 is found only to form a physisorbed complex with the AlN nanotube, suggesting the potential application of aluminium nitride based materials for CO2 fixation. The effect of nanotube diameter on gas adsorption properties is also discussed. The diameter is found to have an important effect on the chemisorption of CO2, but has little effect on the physisorption of either CO2 or N2.

Adsorption of carbon dioxide and nitrogen on single-layer aluminum nitride nanostructures studied by density functional theory

The adsorption of carbon dioxide and nitrogen molecules on aluminum nitride (AlN) nanostructures has been explored using first-principle computational methods. Optimized configurations corresponding to physisorption and, subsequentially, chemisorption of CO2 are identified, in contrast to N2, for which only a physisorption structure is found. Transition-state searches imply a low energy barrier between the physisorption and chemisorption states for CO2 such that the latter is accessible and thermodynamically favored at room temperature. The effective binding energy of the optimized chemisorption structure is apparently larger than those for other CO2 adsorptive materials, suggesting the potential for application of aluminum nitride nanostructures for carbon dioxide capture and storage.

The effect of Fe doping on adsorption of CO2/N2within carbon nanotubes : a density functional theory study with dispersion corrections

An ab initio density functional theory (DFT) study with correction for dispersive interactions was performed to study the adsorption of N2 and CO2 inside an (8, 8) single-walled carbon nanotube. We find that the approach of combining DFT and van der Waals correction is very effective for describing the long-range interaction between N2/CO2 and the carbon nanotube (CNT). Surprisingly, exohedral doping of an Fe atom onto the CNT surface will only affect the adsorption energy of the quadrupolar CO2 molecule inside the CNT (20–30%), and not that of molecular N2. Our results suggest the feasibility of enhancement of CO2/N2 separation in CNT-based membranes by using exohedral doping of metal atoms.

The catalytic role of an isolated-Ti atom in the hydrogenation of Ti-doped Al(001) surface : An ab initio density functional theory calculation

Recent work [S. Chaudhuri, J.T. Muckerman, J. Phys. Chem. B 109 (2005) 6952] reported that two Ti-substituted atoms on an Al(0 0 1) surface can form a catalytically active site for the dissociation of H2, but the diffusion barrier of atomic H away from Ti site is as high as 1.57 eV. By using ab initio density functional calculations, we found that two hydrogen molecules can dissociate on isolated-Ti atom doped Al(0 0 1) surface with small activation barriers (0.21 and 0.235 eV for first and second H2, respectively). Additionally, the diffusion barrier of atomic H away from Ti site is also moderate (0.47 eV). These results contribute further towards understanding the improved kinetics observed in recycling of hydrogen with Ti-doped NaAlH4.

Van der Waals-corrected density functional theory : benchmarking for hydrogen–nanotube and nanotube–nanotube interactions

Density functional theory (DFT) is a powerful approach to electronic structure calculations in extended systems, but suffers currently from inadequate incorporation of long-range dispersion, or Van der Waals (VdW) interactions. VdW-corrected DFT is tested for interactions involving molecular hydrogen, graphite, single-walled carbon nanotubes (SWCNTs), and SWCNT bundles. The energy correction, based on an empirical London dispersion term with a damping function at short range, allows a reasonable physisorption energy and equilibrium distance to be obtained for H2 on a model graphite surface. The VdW-corrected DFT calculation for an (8, 8) nanotube bundle reproduces accurately the experimental lattice constant. For H2 inside or outside an (8, 8) SWCNT, we find the binding energies are respectively higher and lower than that on a graphite surface, correctly predicting the well known curvature effect. We conclude that the VdW correction is a very effective method for implementing DFT calculations, allowing a reliable description of both short-range chemical bonding and long-range dispersive interactions. The method will find powerful applications in areas of SWCNT research where empirical potential functions either have not been developed, or do not capture the necessary range of both dispersion and bonding interactions.

Building knowledge capabilities : an organisational learning approach

The communal nature of knowledge production predicts the importance of creating learning organisations where knowledge arises out of processes that are personal, social, situated and active. It follows that workplaces must provide both formal and informal learning opportunities for interaction with ideas and among individuals. This grounded theory for developing contemporary learning organisations harvests insights from the knowledge management, systems sciences, and educational learning literatures. The resultant hybrid theoretical framework informs practical application, as reported in a case study that harnesses the accelerated information exchange possibilities enabled through web 2.0 social networking and peer production technologies. Through complementary organisational processes, 'meaning making' is negotiated in formal face-to-face meetings supplemented by informal 'boundary spanning' dialogue. The organisational capacity building potential of this participatory and inclusive approach is illustrated through the example of the Dr. Martin Luther King, Jr. Library in San Jose, California, USA. As an outcome of the strategic planning process at this joint city-university library, communication, decision-making, and planning structures, processes, and systems were re-invented. An enterprise- level redesign is presented, which fosters contextualising information interactions for knowledge sharing and community building. Knowledge management within this context envisions organisations as communities where knowledge, identity, and learning are situated. This framework acknowledges the social context of learning - i.e., that knowledge is acquired and understood through action, interaction, and sharing with others. It follows that social networks provide peer-to-peer enculturation through intentional exchange of tacit information made explicit. This, in turn, enables a dynamic process experienced as a continuous spiral that perpetually elevates collective understanding and enables knowledge creation.

Workplace information literacy : cultivation strategies for 'working smarter' in 21st century libraries

This paper presents a hybrid framework of Swedish cultural practices and Australian grounded theory for organizational development and suggests practical strategies for 'working smarter' in 21st Century libraries. Toward that end, reflective evidence-based practices are offered to incrementally build organizational capacity for asking good questions, selecting authoritative sources, evaluating multiple perspectives, organizing emerging insights, and communicating them to inform, educate, and influence. In addition, to ensure the robust information exchange necessary to collective workplace learning, leadership traits are proposed for ensuring inclusive communication, decision making, and planning processes. These findings emerge from action research projects conducted from 2003 to 2008 in two North American libraries.

Towards green universities : a decision support framework for green roof and living wall implementation

This research examined why university campus development has not fully embraced green technology despite common expectations. Semi-structured interviews and a Delphi Study explored universities’ organisational issues and delivery processes for projects with a sustainability focus. Critical organisational components and their internal relationships were studied, and critical factors for project success identified. A decision-making framework was developed to provide strategic directions for universities to optimise organisational environment and overcome barriers in order to better deliver sustainable projects on campuses.

Strategies for embedding agile decision making in aviation infrastructure

As highlighted by previous work in Normal Accident Theory1 and High Reliability Organisations, 2 the ability of a system to be flexible is of critical importance to its capability to prepare for, respond to, and recover from disturbance and disasters. This paper proposes that the research into ‘edge organisations’3 and ‘agility’4 is a potential means to operationalise components that embed high reliable traits in the management and oversight of critical infrastructure systems. Much prior work has focused on these concepts in a military frame whereas the study reported on here examines the application of these concepts to aviation infrastructure, specifically, a commercial international airport. As a commercial entity functions in a distinct manner from a military organisation this study aims to better understand the complementary and contradictory components of the application of agility work to a commercial context. Findings highlight the challenges of making commercial operators of infrastructure systems agile as well as embedding traits of High Reliability in such complex infrastructure settings.

Integration-segregation decisions under general value functions: "create your own bundle - choose 1, 2, or all 3!",

Whether to keep products segregated (e.g., unbundled) or integrate some or all of them (e.g., bundle) has been a problem of profound interest in areas such as portfolio theory in finance, risk capital allocations in insurance and marketing of consumer products. Such decisions are inherently complex and depend on factors such as the underlying product values and consumer preferences, the latter being frequently described using value functions, also known as utility functions in economics. In this paper, we develop decision rules for multiple products, which we generally call ‘exposure units’ to naturally cover manifold scenarios spanning well beyond ‘products’. Our findings show, e.g. that the celebrated Thaler's principles of mental accounting hold as originally postulated when the values of all exposure units are positive (i.e. all are gains) or all negative (i.e. all are losses). In the case of exposure units with mixed-sign values, decision rules are much more complex and rely on cataloging the Bell number of cases that grow very fast depending on the number of exposure units. Consequently, in the present paper, we provide detailed rules for the integration and segregation decisions in the case up to three exposure units, and partial rules for the arbitrary number of units.

BWW ontology as a lens on IS design theory: Extending the design science research roadmap

The Design Science Research Roadmap (DSR-Roadmap) [1] aims to give detailed methodological guidance to novice researchers in Information Systems (IS) DSR. Focus group evaluation, one phase of the overall study, of the evolving DSR-Roadmap revealed that a key difficulty faced by both novice and expert researchers in DSR, is abstracting design theory from design. This paper explores the extension of the DSR-Roadmap by employing IS deep structure ontology (BWW [2-4]) as a lens on IS design to firstly yield generalisable design theory, specifically 'IS Design Theory' (ISDT) elements [5]. Consideration is next given to the value of BWW in the application of the design theory by practitioners. Results of mapping BWW constructs to ISDT elements suggest that the BWW is promising as a common language between design researchers and practitioners, facilitating both design theory and design implementation

Prolegomenon to the study of the concepts of maturity and maturity model : from Black Horse to White Knight?

This paper takes its root in a trivial observation: management approaches are unable to provide relevant guidelines to cope with uncertainty, and trust of our modern worlds. Thus, managers are looking for reducing uncertainty through information’s supported decision-making, sustained by ex-ante rationalization. They strive to achieve best possible solution, stability, predictability, and control of “future”. Hence, they turn to a plethora of “prescriptive panaceas”, and “management fads” to bring simple solutions through best practices. However, these solutions are ineffective. They address only one part of a system (e.g. an organization) instead of the whole. They miss the interactions and interdependencies with other parts leading to “suboptimization”. Further classical cause-effects investigations and researches are not very helpful to this regard. Where do we go from there? In this conversation, we want to challenge the assumptions supporting the traditional management approaches and shed some lights on the problem of management discourse fad using the concept of maturity and maturity models in the context of temporary organizations as support for reflexion. Global economy is characterized by use and development of standards and compliance to standards as a practice is said to enable better decision-making by managers in uncertainty, control complexity, and higher performance. Amongst the plethora of standards, organizational maturity and maturity models hold a specific place due to general belief in organizational performance as dependent variable of (business) processes continuous improvement, grounded on a kind of evolutionary metaphor. Our intention is neither to offer a new “evidence based management fad” for practitioners, nor to suggest research gap to scholars. Rather, we want to open an assumption-challenging conversation with regards to main stream approaches (neo-classical economics and organization theory), turning “our eyes away from the blinding light of eternal certitude towards the refracted world of turbid finitude” (Long, 2002, p. 44) generating what Bernstein has named “Cartesian Anxiety” (Bernstein, 1983, p. 18), and revisit the conceptualization of maturity and maturity models. We rely on conventions theory and a systemic-discursive perspective. These two lenses have both information & communication and self-producing systems as common threads. Furthermore the narrative approach is well suited to explore complex way of thinking about organizational phenomena as complex systems. This approach is relevant with our object of curiosity, i.e. the concept of maturity and maturity models, as maturity models (as standards) are discourses and systems of regulations. The main contribution of this conversation is that we suggest moving from a neo-classical “theory of the game” aiming at making the complex world simpler in playing the game, to a “theory of the rules of the game”, aiming at influencing and challenging the rules of the game constitutive of maturity models – conventions, governing systems – making compatible individual calculation and social context, and possible the coordination of relationships and cooperation between agents with or potentially divergent interests and values. A second contribution is the reconceptualization of maturity as structural coupling between conventions, rather than as an independent variable leading to organizational performance.