Modulating the electrocatalytic performance of Palladium (Pd) with nonmetallic elements (e.g., H, B, C, N, O, P and S) has gained ever-increasing attention since their introduction been proven to effectively modulate 3d-electronic configuration subsurface properties Pd. In this review, most advanced nonmetal-modified Pd-based catalysts are classified according different doped atoms (i.e., hydri...

Density matrix perturbation theory [Niklasson and Challacombe, Phys. Rev. Lett. 92, 193001 (2004)] is generalized to canonical (NVT) free-energy ensembles in tight-binding, Hartree-Fock, or Kohn-Sham density-functional theory. The canonical density matrix perturbation theory can be used to calculate temperature-dependent response properties from the coupled perturbed self-consistent field equat...

a Laboratory for Development and Methods, Paul Scherrer Institut, 5232 Villigen-PSI, Switzerland b General Energy Research Department, Paul Scherrer Institut, 5232 Villigen-PSI, Switzerland c Massachusetts Institute of Technology (MIT), Department of Materials Science and Engineering and Department of Nuclear Science and Engineering, 77 Massachusetts Ave, Cambridge, MA 02139, USA d Electron Mic...

By incorporating kinetic-energy density in a balanced way in the exchange and correlational functionals and removing self-correlation effects, we have designed a density functional that is broadly applicable to organometallic, inorganometallic, and nonmetallic bonding, thermochemistry, thermochemical kinetics, and noncovalent interactions as well as satisfying the uniform electron gas limit. Th...

Pressure dependence of out-of-plane resistivity rc has been investigated in an optimally-doped high-Tc cuprate La22xSr xCuO4. By applying pressure, we found a drastic decrease in rc which reaches 50% at P58 GPa. This surprisingly large P dependence implies that the thermal contraction along the c axis is significantly reflected in the rc(T) curve, leading to a metal-like term; hence La22xSr xCu...