@article { ISI:000281321000006,
	title = {Probing lewis acidity and reactivity of Sn- and Ti-beta zeolite using industrially important moieties: a periodic density functional study},
	journal = {Journal of Molecular Catalysis A-Chemical},
	volume = {329},
	number = {1-2},
	year = {2010},
	month = {AUG},
	pages = {36-43},
	publisher = {ELSEVIER SCIENCE BV},
	address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS},
	abstract = {<p>The Lewis acidic nature and reactivity of two industrially important catalysts, viz.. Sn and Ti substituted beta zeolite (T-BEA) are analyzed using a unique combination of structural parameters, energetics and reactivity descriptors. To achieve this purpose, we adsorb the industrially important moieties (L) namely NH(3), H(2)O, CH(3)OH, CH(3)CN on the active sites of T-BEA. The calculations were performed using a periodic density functional method where the valence electrons are described using a plane wave basis set in conjunction with pseudo-potentials for the core electrons. The analysis of the structural properties of these complexes reveals that TO(4) shows typical characteristic splitting 120 degrees/90 degrees, close to bipyramidal geometry as compared to tetrahedral symmetry observed in the bare T-BEA. This is associated with small variations in the framework bond lengths (\&gt;= 0.08 angstrom) and a substantially large variation of bond angles (\&lt;= 10 degrees) in all the ligand-zeolite complexes. Further in both cases of Sn and Ti substituted beta zeolite, ligand interacts at optimum inter-atomic bond distance. Our interaction energies show that adsorption of all ligand moieties is stronger at Sn center than that of Ti. In general, the order of stability of the different T-BEA adducts is NH(3) \&gt; H(2)O \&gt; CH(3)OH \&gt; CH(3)CN. The ligand interaction is associated with the corresponding bond elongation and bond reduction of the adsorbed molecules on catalyst active site, which can be taken as measure of red or blue shifted frequencies. Finally, the global descriptors of reactivity justify the fact that soft acid, Sn-BEA, interacts strongly with soft bases following the Pearson{\textquoteright}s HSAB principle. However, hard acid, Ti-BEA interacts with soft bases to form a stable Lewis adduct. Furthermore, the HOMO-LUMO gap of all Sn-BEA-L adducts is lower than that of Ti-BEA-L adducts indicating to its higher Lewis acidic nature compared to Ti-BEA. (C) 2010 Elsevier B.V. All rights reserved.</p>},
	keywords = {Beta zeolite, Lewis acidity, Ligand-zeolite complex, Periodic-DFT, Reactivity descriptors},
	issn = {1381-1169},
	doi = {10.1016/j.molcata.2010.06.014},
	author = {Kulkarni, Bhakti S. and Krishnamurty, Sailaja and Pal, Sourav}
}
@article {46412,
	title = {Probing the catalytic activity of pristine and doped Pd and Ni metal clusters towards H2O molecule},
	journal = {Computational and Theoretical Chemistry},
	volume = {1170},
	year = {2019},
	month = {DEC },
	pages = {112624},
	type = {Article},
	abstract = {<p>Electrolysis of H2O to produce molecular hydrogen, the most environment friendly and energy efficient fuel, using cost effective catalysts is one of the major global research challenges. To date, Pt remains the best suitable and yet highly expensive electro-catalyst for hydrogen evolution reaction. Design of an alternative cost-effective catalyst requires a fundamental molecular level understanding of the water molecule adsorption and its activation. In that context, we examine the adsorption and activation of water molecule on model alternative catalysts namely, Ni-6 and Pd-6 clusters using density functional theory based methodology. Ni-6 and Pd-6 clusters and their singly doped counterparts are used for this study. Mo, W, Fe, Co and Cu are used as doping elements. To quantify the influence of medium (neutral and alkaline) on the activation of the water molecule, Ni based clusters are considered in neutral and anionic states, respectively. The activity of these clusters towards H2O molecule is evaluated in terms of the adsorption energy, charge transfer, bandgap, red shift in O-H stretching frequency and dissociation barriers for H2O. The studies demonstrate that doping with Co in all the studied clusters (Pd-6, Ni-6 and anionic Ni-6) increases their activity. Best activity is noted for Fe doped neutral Ni b clusters with a dissociation barrier of 5.76 kcal/mol.</p>
},
	keywords = {Activation barrier, Ni clusters, O-H activation, Pd clusters, Red shift of O-H stretching frequency, Water adsorption},
	issn = {2210-271X},
	doi = {10.1016/j.comptc.2019.112624},
	author = {Samal, Pragnya Paramita and Joshi, Krati and Kaliaperumal, Selvaraj and Krishnamurty, Sailaja}
}
@article {49342,
	title = {Polyvalent interaction and confinement to suppress polysulfide dissolution and improve electrocatalysis},
	journal = {CATALYSIS SCIENCE \& TECHNOLOGY},
	volume = {14},
	year = {2024},
	month = {JUN },
	pages = {3416-3423},
	type = {Journal Article},
	keywords = {cathode material, HIGH-CAPACITY, Particles, SULFUR CATHODE},
	issn = {2044-4753},
	doi = {10.1039/d4cy00243a},
	author = {Bharathkumar, H. J. and Shivankar, Bhavana R. and Krishnamurty, Sailaja and Chen, Dehong and Caruso, Rachel A. and Krishnamoorthy, Kothandam}
}
