02277nas a2200253   4500008004100000022001400041245010300055210006900158260000900227300001100236490000900247520140000256653002301656653001601679653001901695653001601714653004201730653002101772100002901793700001701822700002701839700002601866856013101892       2019                        eng d  a2210-271X00aProbing the catalytic activity of pristine and doped Pd and Ni metal clusters towards H2O molecule0 aProbing the catalytic activity of pristine and doped Pd and Ni m  cDEC   a1126240 v11703 a<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>
10aActivation barrier10aNi clusters10aO-H activation10aPd clusters10aRed shift of O-H stretching frequency10aWater adsorption1 aSamal, Pragnya, Paramita1 aJoshi, Krati1 aKaliaperumal, Selvaraj1 aKrishnamurty, Sailaja  uhttps://library.ncl.res.in/content/probing-catalytic-activity-pristine-and-doped-pd-and-ni-metal-clusters-towards-h2o-molecule