Screening Divalent Metals for A- and B-Site Dopants in LaFeO3

Autor: Charles Richard Catlow, Felicity H. Taylor, John Buckeridge

Publikováno v: Chemistry of Materials. 29:8147-8157

Doping LaFeO3, a mixed ionic electronic conductor, can serve to increase its ionic and electronic conductivity, as observed in La1–xSrxCo1–yFeyO3−δ (LSCF), a promising intermediate temperature solid oxide fuel cell (IT-SOFC) cathode material.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::78a87dd41d40174ab9db0a1176494ec1
https://doi.org/10.1021/acs.chemmater.7b01993

Optimised hydrogen production by aqueous phase reforming of glycerol on Pt/Al2O3

Autor: June Callison, Nachal D. Subramanian, Charles Richard Catlow, Nikolaos Dimitratos, Peter P. Wells

Publikováno v: International Journal of Hydrogen Energy. 41:18441-18450

Aqueous phase reforming of glycerol was studied over a series of γ-Al2O3 supported metal nanoparticle catalysts for hydrogen production in a batch reactor. Of the metals studied, Pt/Al2O3 was found to be the most active catalyst under the conditions

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e47f3edd6bf7855b89bfad834a81260e
https://doi.org/10.1016/j.ijhydene.2016.08.081

Modelling and Predicting Crystal Structures

Autor: Charles Richard Catlow

Publikováno v: Interdisciplinary Science Reviews. 40:294-307

Computational methods are now used widely and successfully in modelling and predicting the structure of matter at the atomic level. This article describes their development over the last five decades and surveys the current status of their applicatio

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::6c42a5602ddeb6883afabdb1f8175a89
https://doi.org/10.1179/0308018815z.000000000119

From Stable ZnO and GaN Clusters to Novel Double Bubbles and Frameworks

Autor: Alexey A. Sokol, Scott M. Woodley, David O. Scanlon, John Buckeridge, Charles Richard Catlow, Andrew J. Logsdail, Matthew R. Farrow

Publikováno v: Inorganics; Volume 2; Issue 2; Pages: 248-263
Inorganics, Vol 2, Iss 2, Pp 248-263 (2014)

A bottom up approach is employed in the design of novel materials: first, gas-phase “double bubble” clusters are constructed from high symmetry, Th, 24 and 96 atom, single bubbles of ZnO and GaN. These are used to construct bulk frameworks. Upon

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1ddc175111e7b9c72256ffa211281c20
https://doi.org/10.3390/inorganics2020248

Automated procedure to determine the thermodynamic stability of a material and the range of chemical potentials necessary for its formation relative to competing phases and compounds

Autor: Aron Walsh, David O. Scanlon, Charles Richard Catlow, John Buckeridge

Publikováno v: Buckeridge, J, Scanlon, D O, Walsh, A & Catlow, C R A 2014, ' Automated procedure to determine the thermodynamic stability of a material and the range of chemical potentials necessary for its formation relative to competing phases and compounds ', Computer Physics Communications, vol. 185, no. 1, pp. 330-338 . https://doi.org/10.1016/j.cpc.2013.08.026

We present a simple and fast algorithm to test the thermodynamic stability and determine the necessary chemical environment for the production of a multiternary material, relative to competing phases and compounds formed from the constituent elements

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8601de20bf793dbce5ecfd50604e873a
https://doi.org/10.1016/j.cpc.2013.08.026