<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Ghosalya, Manoj Kumar</style></author></authors><secondary-authors><author><style face="normal" font="default" size="100%">Reddy, Kasala Prabhakar</style></author></secondary-authors><tertiary-authors><author><style face="normal" font="default" size="100%">Jain, Ruchi</style></author></tertiary-authors><subsidiary-authors><author><style face="normal" font="default" size="100%">Roy, Kanak</style></author><author><style face="normal" font="default" size="100%">Gopinath, Chinnakonda S.</style></author></subsidiary-authors></contributors><titles><title><style face="normal" font="default" size="100%">Subtle interaction between Ag and O 2 : a near ambient pressure UV photoelectron spectroscopy (NAP-UPS) investigations</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Chemical Sciences</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Electronic Structure</style></keyword><keyword><style  face="normal" font="default" size="100%">epoxidation</style></keyword><keyword><style  face="normal" font="default" size="100%">heterogeneous catalysis</style></keyword><keyword><style  face="normal" font="default" size="100%">Surface Science</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2018</style></year><pub-dates><date><style  face="normal" font="default" size="100%">MAR</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">130</style></volume><pages><style face="normal" font="default" size="100%">30</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">The Ag-O2 interaction, which is at the center-stage of Ag-catalyzed partial oxidation reactions, is
studied with NAP-UPS up to 0.2 mbar O2 pressure between 295 and 550 K. Three temperature regimes were
identified for distinct Ag-O2 interaction, which are (a) 295–390 K, where mainly dissociative chemisorption of
O2 happens, (b) 390–450 K, where diffusion of O-atoms into the sub-surfaces of Ag is prominent, and (c) &gt;450
K, where metastable oxide forms on polycrystalline Ag surfaces. The work function (WF) of Ag changed from
4.95 (≤390 K) to 5.30 eV (390–450 K), and then to 5.7 eV (≥450 K) at 0.1 mbar O2 pressure. Oxygen population
in the sub-surfaces imparts crucial modifications to Ag at 390–450 K; it makes the surface to be electron-deficient
that relates to the change in the WF of Ag and facilitates the formation of space charge layer on Ag surface.
Oxygen adsorbed on such modified Ag-surfaces is electrophilic in nature, and this appears at a higher binding
energy in core level XPS than the chemisorbed oxygen on metallic Ag. This is supported by angle-dependent
NAP-XPS studies. The subsurface population of oxygen in Ag no longer persists at &gt;410 K when the O2 supply
is removed. A high ratio of antibonding/bonding O 2p bands suggests the unique silver-oxygen interaction under
the measurement conditions.</style></abstract><issue><style face="normal" font="default" size="100%">3</style></issue><work-type><style face="normal" font="default" size="100%">Journal Article</style></work-type><custom3><style face="normal" font="default" size="100%"> Foreign</style></custom3><custom4><style face="normal" font="default" size="100%">1.235</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Jain, Ruchi</style></author><author><style face="normal" font="default" size="100%">Gopinath, Chinnakonda S.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Electronic structure evolution of Pd@Co nanocatalysts under oxidation and reduction conditions and preferential CO oxidation</style></title><secondary-title><style face="normal" font="default" size="100%">ChemCatChem</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Core-Shell morphology</style></keyword><keyword><style  face="normal" font="default" size="100%">Electronic Structure</style></keyword><keyword><style  face="normal" font="default" size="100%">heterogeneous catalysis</style></keyword><keyword><style  face="normal" font="default" size="100%">interface</style></keyword><keyword><style  face="normal" font="default" size="100%">XPS</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2020</style></year><pub-dates><date><style  face="normal" font="default" size="100%">AUG </style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">12</style></volume><pages><style face="normal" font="default" size="100%">4176-4184</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Herein, we present the surface electronic structure and morphological evolution under reduction and oxidation conditions for Pd@Co (PC) core-shell nanoparticles with different Pd : Co ratio (PC=2 : 1, 1 : 1 and 1 : 2). Extensive measurements have been made with NAPXPS (near ambient pressure x-ray photoelectron spectroscopy) under oxidising and reducing conditions, and ex-situ HRTEM. It has been demonstrated that PC catalysts are thermally stable towards morphological changes, at least up to 575 K. Nonetheless, it shows a significant surface electronic structure changes under reaction environments, which are highly relevant to heterogeneous catalysis. As expected, high (low) population of metallic (oxidised) Co was observed, while retaining core shell structure under reduction (H(2)and vacuum annealing) environment. Interestingly, the Pd-Co metallic interface helps to overcome the pyrophoric nature of cobalt and stabilised a significant amount of metallic Co at Pd-Co interface even in the presence of 0.1 mbar O(2)up to 575 K. The presence of Pd-Co and Pd-Co@Co(3)O(4)interfaces in reaction environment makes the catalyst dual functional. The proof of concept has been explored in terms of oxidation of CO in the presence of H(2)or O-2.&lt;/p&gt;
</style></abstract><issue><style face="normal" font="default" size="100%">16</style></issue><work-type><style face="normal" font="default" size="100%">Article</style></work-type><custom3><style face="normal" font="default" size="100%">&lt;p&gt;Foreign&lt;/p&gt;
</style></custom3><custom4><style face="normal" font="default" size="100%">&lt;p&gt;4.853&lt;/p&gt;
</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Soni, Amit</style></author><author><style face="normal" font="default" size="100%">Bhamu, K. C.</style></author><author><style face="normal" font="default" size="100%">Sahariya, Jagrati</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Investigating effect of strain on electronic and optical properties of lead free double perovskite Cs2AgInCl6 solar cell compound: A first principle calculation</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Alloys and Compounds</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Density functional theory</style></keyword><keyword><style  face="normal" font="default" size="100%">Electronic Structure</style></keyword><keyword><style  face="normal" font="default" size="100%">Optical properties</style></keyword><keyword><style  face="normal" font="default" size="100%">solar cells</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2020</style></year><pub-dates><date><style  face="normal" font="default" size="100%">MAR</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">817</style></volume><pages><style face="normal" font="default" size="100%">152758</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Despite serious problems associated with toxicity of lead, lead halide perovskite based solar cells have resulted with remarkable efficiency and hence gained much interest. To overcome this aspect, numerous solutions are attempted by researchers which include the development of new environmental friendly lead free double perovskite (DP) photovoltaic materials. Enlightening on the same line, we report first principle calculations on electronic and optical properties of Cs2AgInCl6 solar photovoltaic materials. Present opto-electronic computations for lead free DP compound, have been performed using the full potential linearized augmented plane wave method. In present investigations, we have adopted exchange and correlation potentials prescribed by Perdew et al. and the most accurate Tran-Blaha modified Becke-Johnson. Both exchange and correlation potential computations are performed with and without spin orbit coupling. Results obtained for electronic and optical properties are validated by systematic comparison with available experimental data. Reasonable reconciliation between investigated results and the available experimental data, endorse accuracy of present computations. To identify the effect of strain on energy gap and hence on the optical properties of Cs2AgInCl6 compound, computations of electronic and optical properties have also been performed under the different values of strain application. (C) 2019 Elsevier B.V. All rights reserved.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><custom3><style face="normal" font="default" size="100%">&lt;p&gt;Foreign&lt;/p&gt;
</style></custom3><custom4><style face="normal" font="default" size="100%">&lt;p&gt;4.650&lt;/p&gt;
</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Sarkar, Shreya</style></author><author><style face="normal" font="default" size="100%">Dheer, Lakshay</style></author><author><style face="normal" font="default" size="100%">Vinod, C. P.</style></author><author><style face="normal" font="default" size="100%">Thapa, Ranjit</style></author><author><style face="normal" font="default" size="100%">Waghmare, V. Umesh</style></author><author><style face="normal" font="default" size="100%">Peter, Sebastian C.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Stress-induced electronic structure modulation of manganese-incorporated Ni2P leading to enhanced activity for water splitting</style></title><secondary-title><style face="normal" font="default" size="100%">ACS Applied Energy Materials</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Electronic Structure</style></keyword><keyword><style  face="normal" font="default" size="100%">hydrogen evolution reaction</style></keyword><keyword><style  face="normal" font="default" size="100%">Oxygen Evolution Reaction</style></keyword><keyword><style  face="normal" font="default" size="100%">phosphides</style></keyword><keyword><style  face="normal" font="default" size="100%">water splitting</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2020</style></year><pub-dates><date><style  face="normal" font="default" size="100%">FEB</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">3</style></volume><pages><style face="normal" font="default" size="100%">1271-1278</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;The cornerstone of the emerging hydrogen economy is hydrogen production by water electrolysis with concomitant oxygen generation. Incorporating a third element in metal phosphides can tune the crystalline and electronic structure, hence improving the electrocatalytic properties. In this work, Mn-doped Ni2P with varying ratios of Mn and Ni has been explored as excellent catalysts for water splitting. A complete cell made of the best catalyst Ni1.5Mn0.5P electrodes showed low voltage of 1.75 V at a current density of 10 mA cm(-2) due to enhanced electrical conductivity, induction of tensile stress, enhanced electrochemical surface area, and increased electric dipole upon Mn incorporation.&lt;/p&gt;
</style></abstract><issue><style face="normal" font="default" size="100%">2</style></issue><work-type><style face="normal" font="default" size="100%">Article</style></work-type><custom3><style face="normal" font="default" size="100%">&lt;p&gt;Foreign&lt;/p&gt;
</style></custom3><custom4><style face="normal" font="default" size="100%">&lt;p&gt;4.473&lt;/p&gt;
</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Chandran, M. Athira</style></author><author><style face="normal" font="default" size="100%">Dutta, Pritha</style></author><author><style face="normal" font="default" size="100%">Singh, Prashant</style></author><author><style face="normal" font="default" size="100%">Singh, Ashutosh K.</style></author><author><style face="normal" font="default" size="100%">Prasad, Bhagavatula L. V.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Design and synthesis of PtPdNiCoMn high-entropy alloy electrocatalyst for enhanced alkaline hydrogen evolution reaction: a theoretically supported predictive design approach</style></title><secondary-title><style face="normal" font="default" size="100%">Advanced Functional Materials</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">DFT</style></keyword><keyword><style  face="normal" font="default" size="100%">electrocatalysts</style></keyword><keyword><style  face="normal" font="default" size="100%">Electronic Structure</style></keyword><keyword><style  face="normal" font="default" size="100%">HER</style></keyword><keyword><style  face="normal" font="default" size="100%">high-entropy alloys</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2025</style></year><pub-dates><date><style  face="normal" font="default" size="100%">APR</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">35</style></volume><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;
	Electrocatalytic hydrogen generation requires a cutting-edge, multifunctional electrocatalyst with abundant active sites to drive multielectron transfer reactions. High entropy alloys (HEA) are complex five or more-element alloy systems with high configurational entropy which makes them unique materials for next-generation electrocatalysts. Here, in this work, based on new screening guidelines for catalyst selections that combine density-functional theory calculated Gibbs formation-enthalpy with bond length and electronegativity variance, a novel HEA electrocatalyst consisting of five elements, namely, Pt, Pd, Ni, Co, and Mn is designed. By simple room temperature electrodeposition, the designed catalyst is prepared and its hydrogen evolution reaction (HER) is explored and validated through experimental and theoretical approaches. The HEA demonstrated a superior HER activity with an overpotential of 22.6 mV at -10 mA cm-2 which outperforms Pt/C commercial catalyst. No evident degradation of the material is detected even after 100 hours of continuous operation under high current density. Moreover, the HEA has shown exceptional performance in harsh electrolyte conditions such as in simulated seawater and actual seawater. Remarkably, the density-functional theory calculated small Gibbs formation-enthalpy (approximate to 0 eV) compared to Pt/C places the new HEA near the apex of Trasatti's model of Volcano plot, which is also suggestive of superior HER activity.&lt;/p&gt;
</style></abstract><issue><style face="normal" font="default" size="100%">17</style></issue><work-type><style face="normal" font="default" size="100%">Article</style></work-type><custom3><style face="normal" font="default" size="100%">&lt;p&gt;
	Foreign&lt;/p&gt;
</style></custom3><custom4><style face="normal" font="default" size="100%">&lt;p&gt;
	18.5&lt;/p&gt;
</style></custom4></record></records></xml>