@conference {45758,
	title = {Unraveling structure sensitivity in phenol hydrogenaton on Pd nanostructures},
	booktitle = {253rd National Meeting of the American-Chemical-Society (ACS) on Advanced Materials, Technologies, Systems, and Processes},
	year = {2017},
	month = {APR },
	publisher = {Amer Chemical Soc, 1155 16TH ST, NW, Washington, DC 20036 USA},
	organization = {Amer Chemical Soc, 1155 16TH ST, NW, Washington, DC 20036 USA},
	address = {San Francisco, CA},
	author = {Haider, M. Ali and Seshadri, Sreedhala and Gupta, Shelaka and Khan, Tuhin and Prabhakaran, Vinod}
}
@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.}
}
@article {47746,
	title = {CuO as a reactive and reusable reagent for the hydrogenation of nitroarenes},
	journal = {Applied Catalysis B-Environmental},
	volume = {297},
	year = {2021},
	month = {NOV},
	pages = {120417},
	type = {Article},
	abstract = {{Copper oxide (CuO) is used as a reusable solid reagent for hydrogenation of nitroarenes to aminoarenes. The use of CuO resulted in 100 \% conversion of 2.9 mmol of nitrobenzene to aniline in 45 s at room temperature using hydrazine hydrate as the reducing agent. During the reaction, CuO is converted to inactive metallic Cu which can be regenerated to active CuO by thermal oxidation. DFT simulations indicated facile formation of oxygen vacancies (EO},
	keywords = {Copper vacancy, CuO, Hydrogenation, Nitroarene reduction, Oxygen defects, Reactive solids},
	issn = {0926-3373},
	doi = {10.1016/j.apcatb.2021.120417},
	author = {Rajendran, K. and Pandurangan, N. and Vinod, C. P. and Khan, Tuhin S. and Gupta, Shelaka and Haider, M. Ali and Jagadeesan, D.}
}
