Donor‐acceptor interactions: Transition metal carbonyl group ligand [ TM ( CO ) 6 ] q complexes. A case study at correlated level from the topological density point of view

2018 ◽  
Vol 119 (9) ◽  
pp. e25876 ◽  
Author(s):  
Roberto C. Bochicchio ◽  
Rosana M. Lobayan ◽  
Carlos Pérez Valle
2018 ◽  
Author(s):  
Richard Kong ◽  
Mark Crimmin

<i>The formation of carbon chains by the coupling of COx (X = 1 or 2) units on transition metals is a fundamental step relevant to Fischer-Tropsch catalysis. Fischer-Tropsch catalysis produces energy dense liquid hydrocarbons from synthesis gas (CO and H2) and has been a mainstay of the energy economy since its discovery nearly a century ago. Despite detailed studies aimed at elucidating the steps of catalysis, experimental evidence for chain growth (Cn to Cn+1 ; n > 2) from the reaction of CO with metal complexes is unprecedented. In this paper, we show that carbon chains can be grown from sequential reactions of CO or CO2 with a transition metal carbonyl complex. By exploiting the cooperative effect of transition and main group metals, we document the first example of chain propagation from sequential coupling of CO units (C1 to C3 to C4), along with the first example of incorporation of CO2 into the growing carbon chain.</i><br>


2018 ◽  
Author(s):  
Marti Lopez ◽  
Luke Broderick ◽  
John J Carey ◽  
Francesc Vines ◽  
Michael Nolan ◽  
...  

<div>CO2 is one of the main actors in the greenhouse effect and its removal from the atmosphere is becoming an urgent need. Thus, CO2 capture and storage (CCS) and CO2 capture and usage (CCU) technologies are intensively investigated as technologies to decrease the concentration</div><div>of atmospheric CO2. Both CCS and CCU require appropriate materials to adsorb/release and adsorb/activate CO2, respectively. Recently, it has been theoretically and experimentally shown that transition metal carbides (TMC) are able to capture, store, and activate CO2. To further improve the adsorption capacity of these materials, a deep understanding of the atomic level processes involved is essential. In the present work, we theoretically investigate the possible effects of surface metal doping of these TMCs by taking TiC as a textbook case and Cr, Hf, Mo, Nb, Ta, V, W, and Zr as dopants. Using periodic slab models with large</div><div>supercells and state-of-the-art density functional theory based calculations we show that CO2 adsorption is enhanced by doping with metals down a group but worsened along the d series. Adsorption sites, dispersion and coverage appear to play a minor, secondary constant effect. The dopant-induced adsorption enhancement is highly biased by the charge rearrangement at the surface. In all cases, CO2 activation is found but doping can shift the desorption temperature by up to 135 K.</div>


2018 ◽  
Vol 3 (7) ◽  
Author(s):  
Natapon Anusorntharangkul ◽  
Yanin Rugwongwan

The objective of this paper is to study local identity and explore the potential for regional resources management and valuation of the historic environment a case study of the north-eastern provinces of Thailand, for guiding the tourism environmental design elements. The point of view has the goal creative integrate tourism model and product development from local identity embedded localism. This concept advocates the philosophy that tourism businesses must develop products and marketing strategies that not only address the needs of consumers but also safeguard the local identity. 


2020 ◽  
Author(s):  
Stéphane Goria ◽  
Louise Dupet ◽  
Maëva Négroni ◽  
Gabriel Sega ◽  
Philippe Arnoux ◽  
...  

BACKGROUND most serious games and other game-based tools are designed as digital games or escape games. They are designed for learning or sometimes in the field of medicine as an aid to care. However, they can also be seen as an aid to research, in our case, to evaluate the advantages and disadvantages of imaging techniques for cancer detection. OBJECTIVE we present a case study of action research on the design of a serious board game intended to consider the advantages and weaknesses of a diagnostic method in a different ways. The goal was to better understand the principles of designing a tool using game or play. METHODS we explicitly implemented another process than gamification to develop a structure reminiscent of the game to highlight the strengths and weaknesses of different imaging techniques from the point of view of the respondents (in this case specialists not directly involved in the project). Based on this feedback and the scientific literature on this subject, we detail the main categories of games and games developed for serious use in order to understand their differences. Concerning the cancer research part to which game contributes, our method is based on questions asked to experts and practitioners of this specialty. RESULTS an expert point of view translation tool in the form of a game has been realized to apprehend a research in a different way. CONCLUSIONS we show with the help of a diagram, some possible design paths leading to this type of design result including two hidden dimensions to consider (the awareness of the game or play by the "player" and his role as a contributor or recipient).


2014 ◽  
Vol 30 (2) ◽  
pp. 113-126 ◽  
Author(s):  
Dominic Detzen ◽  
Tobias Stork genannt Wersborg ◽  
Henning Zülch

ABSTRACT This case originates from a real-life business situation and illustrates the application of impairment tests in accordance with IFRS and U.S. GAAP. In the first part of the case study, students examine conceptual questions of impairment tests under IFRS and U.S. GAAP with respect to applicable accounting standards, definitions, value concepts, and frequency of application. In addition, the case encourages students to discuss the impairment regime from an economic point of view. The second part of the instructional resource continues to provide instructors with the flexibility of applying U.S. GAAP and/or IFRS when students are asked to test a long-lived asset for impairment and, if necessary, allocate any potential impairment. This latter part demonstrates that impairment tests require professional judgment that students are to exercise in the case.


2019 ◽  
Vol 58 (21) ◽  
pp. 14931-14937 ◽  
Author(s):  
Philipp Frisch ◽  
Tibor Szilvási ◽  
Amelie Porzelt ◽  
Shigeyoshi Inoue

2020 ◽  
Vol 124 (29) ◽  
pp. 15969-15976 ◽  
Author(s):  
Martí López ◽  
Francesc Viñes ◽  
Michael Nolan ◽  
Francesc Illas

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