@inbook{santiso_huang_gubbins_kostov_george_nardelli_2009, title={Ab initio simulations of chemical reactions in nanostructured carbon materials}, ISBN={1588831388}, booktitle={Quantum chemical calculations of surfaces and interfaces of materials}, publisher={Stevenson Ranch, Calif.: American Scientific Publishers,}, author={Santiso, E. E. and Huang, L. and Gubbins, K. E. and Kostov, M. K. and George, A. M. and Nardelli, M. B.}, editor={V. A. Basiuk and Ugliengo, P.Editors}, year={2009} }
 @article{santiso_kostov_george_nardelli_gubbins_2007, title={Confinement effects on chemical reactions - Toward an integrated rational catalyst design}, volume={253}, ISSN={["1873-5584"]}, DOI={10.1016/j.apsusc.2006.12.121}, abstractNote={Most chemical reactions of practical interest are carried out in nano-structured materials, which can enhance reactions due to their large specific surface area, their interactions with the reacting mixture and confinement effects. An experimental investigation of the role of each possible catalytic effect is challenging, since experimental measurements reflect an integration over multiple effects. In this work, we present a review of our most recent research on some of the factors that can influence a chemical reaction in confinement through the study of several model systems. We first consider the influence of steric hindrance on the equilibrium and kinetics for the rotational isomerizations of several small hydrocarbons [E.E. Santiso, M. Buongiorno Nardelli, K.E. Gubbins, Proc. Natl. Acad. Sci. U.S.A., (2007), in press]. These examples illustrate how reaction rates can vary doubly exponentially with the dimensions of the confining material (the ‘shape-catalytic’ effect). As a second example, we consider the unimolecular decomposition of formaldehyde on graphitic carbon pores of various sizes [E.E. Santiso, A.M. George, K.E. Gubbins, M. Buongiorno Nardelli, J. Chem. Phys. 125 (2006) 084711]. These results illustrate the influence of electrostatic interactions with the supporting material on the reaction mechanism and equilibrium yield for reactions involving a charge transfer. As a final example, we consider the interaction of a water molecule with a defective carbon substrate as an example of a chemical interaction that can be enhanced through a shape-catalytic effect. We first show using ab initio calculations how a vacancy site on a graphene surface can induce the thermal splitting of water at relatively low temperatures [M.K. Kostov, E.E. Santiso, A.M. George, K.E. Gubbins, M. Buongiorno Nardelli, Phys. Rev. Lett. 95 (2005) 136105]. We then examine the dissociation on a vacancy site on a nanotube surface, which shows the shape-catalytic effect of the surface curvature. These results are a first step toward the design of catalytic materials that take advantage of different enhancing effects simultaneously.}, number={13}, journal={APPLIED SURFACE SCIENCE}, author={Santiso, Erik E. and Kostov, Milen K. and George, Aaron M. and Nardelli, Marco Buongiorno and Gubbins, Keith E.}, year={2007}, month={Apr}, pages={5570–5579} }
 @article{santiso_george_turner_kostov_gubbins_buongiorno-nardelli_sliwinska-bartkowiak_2005, title={Adsorption and catalysis: The effect of confinement on chemical reactions}, volume={252}, ISSN={["1873-5584"]}, DOI={10.1016/j.apsusc.2005.02.101}, abstractNote={Confinement within porous materials can affect chemical reactions through a host of different effects, including changes in the thermodynamic state of the system due to interactions with the pore walls, selective adsorption, geometrical constraints that affect the reaction mechanism, electronic perturbation due to the substrate, etc. In this work, we present an overview of some of our recent research on some of these effects, on chemical equilibrium, kinetic rates and reaction mechanisms. We also discuss our current and future directions for research in this area.}, number={3}, journal={APPLIED SURFACE SCIENCE}, author={Santiso, EE and George, AM and Turner, CH and Kostov, MK and Gubbins, KE and Buongiorno-Nardelli, M and Sliwinska-Bartkowiak, M}, year={2005}, month={Oct}, pages={766–777} }
 @article{kostov_santiso_george_gubbins_nardelli_2005, title={Dissociation of water on defective carbon substrates}, volume={95}, ISSN={["1079-7114"]}, DOI={10.1103/physrevlett.95.136105}, abstractNote={Using calculations from first principles, we found that water can dissociate over defective sites in graphene or nanotubes following many possible reaction pathways, some of which have activation barriers lower than half the value for the dissociation of bulk water. This reduction is caused by spin selection rules that allow the system to remain on the same spin surface throughout the reaction.}, number={13}, journal={PHYSICAL REVIEW LETTERS}, author={Kostov, MK and Santiso, EE and George, AM and Gubbins, KE and Nardelli, MB}, year={2005}, month={Sep} }
 @article{kostov_calbi_cole_2003, title={Phonons and specific heat of neon and methane on the surface of a nanotube bundle}, volume={68}, number={24}, journal={Physical Review. B, Condensed Matter and Materials Physics}, author={Kostov, M. K. and Calbi, M. M. and Cole, M. W.}, year={2003} }