• Umesh V Waghmare

Articles written in Journal of Chemical Sciences

• Ab initio study of ferromagnetic La0¨5Ba0¨5CoO3

We study structure and magnetic properties of La0.5Ba0.5CoO3(LBGO) usingab initio density functional theory (DFT) method based on pseudopotentials and a plane-wave basis. We find the cubic structure of LBCO is ferromagnetic and lower in energy than the nonmagnetic rhombohedral structure. Through the calculation of Γ-point phonons of LBCO in the cubic structure, we determine its structural instabilities and find that they correspond to the structural phase transition accompanying a para-ferromagnetic transition observed recently.

• Foreword

• CO adsorption on ionic Pt, Pd and Cu sites in Ce$_{1−x}$MxO$_{2−\delta}$ (M=Pt2+, Pd2+, Cu2+)

Noble metal ion substituted CeO2 in the form of Ce0.98M0.02O$_{2−δ}$ solid solution (where M=Pt, Pd, Cu) are the new generation catalysts with applications in three-way exhaust catalysis. While adsorption of CO on noble metals ions is well-known, adsorption of CO on noble metal ions has not been studied because creating exclusive ionic sites has been difficult. Using first-principles density functional theory (DFT) we have shown that CO gets adsorbed on the noble metal Pt2+, Pd2+, Cu2+ ionic sites in the respective compounds, and the net energy of the overall system decreases. Adsorption of CO on metal ions is also confirmed by Fourier transform infrared spectroscopy (FTIR).

• # Journal of Chemical Sciences

Volume 132, 2019
All articles
Continuous Article Publishing mode

• # Editorial Note on Continuous Article Publication

Posted on July 25, 2019