@inbook {45781,
	title = {Model nanoparticles in catalysis},
	booktitle = {Metal nanoparticles and clusters: advances in synthesis, properties and applications},
	year = {2017},
	pages = {165-199},
	publisher = { Springer},
	organization = { Springer},
	edition = {1},
	chapter = {Model nanoparticles in catalysis},
	abstract = {<p>The importance of surface structure in catalysis is well documented by a large volume of surface science studies carried out on single crystal surfaces. Recent years has seen rapid strides in the synthesis of structured nanomaterials with varying morphologies and architecture. There is a growing interest in utilizing model nanoparticles like morphology-controlled nanostructures and core{\textendash}shell-like bimetallic nanoparticles in catalysis. Apart from showing unprecedented reactivity, they serve as a model surfaces to answer many fundamental question in catalysis and also to arrive at structure vs activity correlations in heterogeneous catalysis. This chapter gives an introduction to such nanomaterials and recent advances in utilizing these materials for catalytic applications.</p>},
	issn = {978-3-319-68052-1},
	doi = {10.1007/978-3-319-68053-8},
	author = {Vinod, C. P. and Vysakh, A. B. and Sreedhala, S.}
}
@article {46320,
	title = {Mechanistic insights into the pathways of phenol hydrogenation on Pd nanostructures},
	journal = {ACS Sustainable Chemistry \& Engineering},
	volume = {7},
	year = {2019},
	month = {OCT},
	pages = {17126-17136},
	type = {Article},
	abstract = {<p>Product selectivity in aqueous phase phenol hydrogenation on well-defined supported Pd nanostructures (spheres, cubes, and octahedra) was studied using defined experiments and density functional theory (DFT) simulations. On Pd spheres and octahedra, the reaction initially showed high selectivity (in the first 3 h, at 363 K and 5 bar H-2 pressure) toward the partially hydrogenated product cyclohexanone. On prolonged operation (\&gt;20 h of reaction time), a shift in the product selectivity (up to 100\%) toward the completely hydrogenated product cyclohexanol was observed on Pd spheres and octahedra. In contrast, the reaction on Pd cubes, which only had {100} facets, showed a high selectivity (similar to 90\%) toward the product cyclohexanone even after 40 h, at the same reaction conditions. Since the {111} facets are expected to be the majority sites on a spherical particle, we attribute the selectivity trend observed on spherical Pd particles to be primarily controlled by the selectivity trend on the Pd{111} facets. This observation was further confirmed on performing the hydrogenation reaction on a mixture of Pd cube and Pd octahedron particles in a ratio of 25:75 (representing the site ratio of a spherical particle). DFT simulations provided a mechanistic insight into the reactivity of the two different facets ({100} and {111}) toward phenol hydrogenation. The calculations revealed that the selectivity significantly depended on the activation barriers involved in cyclohexanone hydrogenation on the Pd{111} facets (77 and 57 kJ/mol) as compared to those on the Pd{100} facets (97 and 101 kJ/mol).</p>
},
	keywords = {Cyclohexanol, cyclohexanone, facet-dependent reactivity, phenol hydrogenation},
	issn = {2168-0485},
	doi = {10.1021/acssuschemeng.9b03392},
	author = {Porwa, Govind and Gupta, Shelaka and Sreedhala, S. and Elizabeth, Joes and Ithan, Tuhin Suvra and Haider, M. Ali and Vinod, C. P.}
}
