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Crystallography, materials and computation

C. Richard A. Catlow
2014 IUCrJ  
Materials science is increasingly focused on function -on optimizing a property (or more commonly a range of properties) for particular applications.  ...  The properties of functional materials are, however, often controlled by local structural features -defects or dopants -which may provide, for example, the active sites for a catalytic reaction.  ...  Genuine prediction is much more difficult; and, as we have discussed elsewhere (Woodley & Catlow, 2008) , the core of the problem is the development of effective ways of navigating the conformational  ... 
doi:10.1107/s2052252514014122 pmid:25075339 pmcid:PMC4107918 fatcat:evtoq5j4krft5m3m75ryzv6lei

Computational Modelling of Yttrium Stabilised Zirconia in Catalysis [article]

Crispin Cooper, Richard J. Oldman, C. Richard A. Catlow
2015 Figshare  
for a talk given at CATSA 2014 describing modelling of various properties of yttrium stabilised zirconia, particularly oxidative methane activation. Closely related work is published in Chem.  ...  It may be that this mechanism is more generally applicable to oxidative C -H bond activation over many metal oxide materials. [2] X. Xia, R. Oldman, C. R. A. Catlow, Chem. Mater. 21, 3576, 2009.  ...  Catlow, J. Mater. Chem. 22, 8594 , 2012. [ 1 ] 1 J. Zhu, M. Rahuman, J. van Ommen, L. Lefferts, Appl. Catal. A. 259, 95, 2004.  ... 
doi:10.6084/m9.figshare.1489716.v1 fatcat:4nsket57c5dyzgj4tgnmgvddju

Computational and materials structural science

C. Richard A. Catlow
2019 IUCrJ  
Figure 1 Schematic illustrations of (a) the unit cell of a single gyroid, (b) the nodes of a single gyroid and (c) the nodes of a double gyroid, with the corresponding simplified models (d) and (e) in  ...  Ternary alloys are also the subject of an intriguing investigation by Martino et al. (2018) of a new compound, Sr 2 Pt 8 À x As, which is prepared by high-pressure synthesis and has a high concentration  ... 
doi:10.1107/s2052252519009114 pmid:31316792 pmcid:PMC6608619 fatcat:dimllk6irzdirjppg22htp7cnm

The structural science of functional materials

C. Richard A. Catlow
2018 IUCrJ  
; and the analysis discovers a new monoclinic M C type structure.  ...  The characterization of disorder remains a perennial challenge in the structural science of materials. The work of Kim et al. (2018) provides a very significant contribution to this field.  ...  Figure 1 1 Schematic diagrams of the polarization rotation paths for Pb displacement vectors in the monoclinic mirror planes in the (a) M A /M B and (b) M C structures discussed in Zhang, Yokota et al.  ... 
doi:10.1107/s2052252517018474 pmid:29354264 pmcid:PMC5755570 fatcat:sndcdubb5bcrxjkmxkatoi3f7u

Operando structural science of functional materials

C. Richard A. Catlow
2021 IUCrJ  
This editorial gives a brief overview of operando structural science of functional materials with emphasis on catalytic science.  ...  of 2 C. Richard A. Catlow Operando structural science IUCrJ (2021). 8  ...  A significant recent development is the ability to undertake experiments within a catalytic reactor, which is nicely illustrated by the work of Nieuwelink et al. (2021) , again from the recent Faraday  ... 
doi:10.1107/s2052252521008393 pmid:34584730 pmcid:PMC8420769 fatcat:vvtfkaxj2zaajdppy26bf2jxha

Computational modelling as a tool in structural science

C. Richard A. Catlow
2020 IUCrJ  
This editorial gives a brief discussion of the current status and role of computational modelling as a technique in structural science.  ...  Structure prediction is also extensively used in nano-science as reviewed by Catlow et al. (2010) for nano-clusters of inorganic systems.  ...  A common approach is to set up a supercell, aiming to model a disordered distribution within that cell.  ... 
doi:10.1107/s2052252520011793 pmid:32939267 pmcid:PMC7467169 fatcat:265jwymjqzdzhpv3cdscdosgpu

Developments in the structural science of materials

C. Richard A. Catlow
2017 IUCrJ  
This material is increasingly investigated owing to its potential as a thermoelectric material and as a topological insulator.  ...  The article is an elegant illustration of the capacity of, and the need for, a multi-technique approach in addressing structural problems in materials science, A further example of complex structural science  ...  IUCrJ continues to welcome submissions in this growing field. editorial 200 C. Richard A.  ... 
doi:10.1107/s2052252517006145 pmid:28512565 pmcid:PMC5414392 fatcat:3h5jbffoybgdxa6fl372cfh37a

Challenges in the structural science of materials

C. Richard A. Catlow
2016 IUCrJ  
Figure 1 (a) Experimental phase image of a (110) twin boundary in orthorhombic CaTiO 3 .  ...  (b) and (c) Displacements of Ti atomic columns perpendicular and parallel to the twin wall, averaged along and in mirror operation with respect to the twin wall, together with their 90% confidence intervals  ...  day to a microsecond'.  ... 
doi:10.1107/s2052252516010022 pmid:27437107 pmcid:PMC4937775 fatcat:d3rcwwzjv5hxzh4xiz3zlov3u4

CONCLUDING REMARKS: REACTION MECHANISMS in CATALYSIS: PESPECTIVES and PROSPECTS

C. Richard A. Catlow
2021 Faraday discussions  
Clearly there is need for more computational and experimental work if we are to understand the crucially important mechanism of the rst C-C bond formation.  ...  12 However, calculations of Sinclair and Catlow 13 found high formation energies of 215-232 kJ mol À1 for the deprotonation of methoxy groups to form carbenes.  ... 
doi:10.1039/d1fd00027f pmid:33928335 fatcat:sjmca4q5mzcypgkv7zeveo2d4a

Oxidation states and ionicity

Aron Walsh, Alexey A. Sokol, John Buckeridge, David O. Scanlon, C. Richard A. Catlow
2018 Nature Materials  
Such 18 partial charges are introduced as quantitative measures in simple mechanistic models of a 19 more complex reality, and therefore may not be comparable or transferable.  ...  the electron 352 localisation function (ELF -here the functions C and C h are related to the electron pair 353 density, see Ref. 30 ).  ...  (c) Various experimental probes of the charge density are 334 available; (d) the measured charge density difference confirms a depletion of d orbital 335 density from Ti and a transfer to O [Reproduced  ... 
doi:10.1038/s41563-018-0165-7 pmid:30275565 fatcat:kvwtdkr5drbutecvubqbeirzcy

Molecular dynamics study of tridymite

Akira Takada, Kathryn J. Glaser, Robert G. Bell, C. Richard A. Catlow
2018 IUCrJ  
First, the structure of HP-tridymite determined from diffraction experiments was identified as a time-averaged structure in a similar manner to β-cristobalite, thus indicating the important role of floppy  ...  Secondly, the main structural changes were ascribed to a combination of distortion of the six-membered rings in the layers and misalignment between layers.  ...  Glaser would like to thank the EPSRC-funded CDT 'Molecular Modelling and Materials Science' for a studentship.  ... 
doi:10.1107/s2052252518004803 pmid:29755748 pmcid:PMC5929378 fatcat:m4s5p4in3zet7g7c6cpn65o5r4

Photostimulated Reduction Processes in a Titania Hybrid Metal-Organic Framework

Aron Walsh, C. Richard A. Catlow
2010 ChemPhysChem  
Acknowledgements A.W. would like to acknowledge funding from a Marie-Curie Intra-European Fellowship from the European Union under the Seventh Framework Programme.  ...  [12] he occupied electronic density of states, in the upper valence band, consist of a mixture of C and O 2p states, with some lesser contributions from Ti and H, as shown in Figure 2 .  ...  [12] Electronic structure calculations were performed on the 240 atom unit cell (C 96 H 56 O 72 Ti 16 ) using density functional theory (DFT), [15, 16] with the semi-local PBE [17] exchange-correlation  ... 
doi:10.1002/cphc.201000306 pmid:20593438 fatcat:3d4fqxw5jrbmpolh4r5evm7so4

Neutron spectroscopy as a tool in catalytic science

Alexander J. O'Malley, Stewart F. Parker, C. Richard A. Catlow
2017 Chemical Communications  
Dr A. J. O'Malley is grateful to the Cardiff University school of chemistry and the Ramsay Memorial Trust are thanked for provision of a Ramsay Fellowship. Prof.  ...  A strong C-H feature is present at 3095 cm À1 , with the peak maximum implying a predominance of C(sp 2 )H species; the only indication for the presence of C(sp 3 )H moieties is that the peak is asymmetric  ...  C(sp 2 )H.  ... 
doi:10.1039/c7cc05982e pmid:29085941 fatcat:d6xqvfj7x5gurikiq6thr4hsqy

Advances in Sustainable Catalysis: A Computational Perspective

Matthew G. Quesne, Fabrizio Silveri, Nora H. de Leeuw, C. Richard A. Catlow
2019 Frontiers in Chemistry  
The enormous challenge of moving our societies to a more sustainable future offers several exciting opportunities for computational chemists.  ...  This prospective outlines a wide variety of case studies to underscore how the use of theoretical techniques, from QM/MM to unrestricted DFT and periodic boundary conditions, can be applied to biocatalysis  ...  All authors listed have made a substantial, direct and intellectual contribution to the work, and approved it for publication.  ... 
doi:10.3389/fchem.2019.00182 pmid:31032245 pmcid:PMC6473102 fatcat:knejnprufzaptnqb2fyxm5ufyq

Designing heterogeneous catalysts

Graham J. Hutchings, C. Richard Catlow
2018 Proceedings of the Royal Society A  
A 474: 20180514 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .  ...  In this way, catalysis, in general, contributes about 20-25% of global GDP-it is therefore a topic of immense significance.  ... 
doi:10.1098/rspa.2018.0514 fatcat:rz3wwcy64va77dtqo6bl63c27u
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