Hydrogen Storage, Magnetism and Electrochromism of Silver Doped FAU Zeolite: First-principles Calculations and Molecular Simulations

Magnetism of Chromia from First-Principles Calculations

Molecular simulations of hydrogen andmethane permeation through poremouthmodified zeolite membranes

Membrane-based separations are an attractive means to separate hydrogen from gas mixtures in order to use hydrogen in energy-related applications. Zeolite membranes are robust materials that are well suited to be used in harsh conditions, but they are not typically selective for hydrogen. Several studies have shown that highly selective separations of hydrogen are possible using zeolite membran...

Electronic States of Sulfur Doped TiO2 by First Principles Calculations

Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto 606-8103, Japan Graduate School of Engineering, Department of Materials Science, Tohoku University, Sendai 980-8579, Japan Department of Materials Science and Engineering, Kyoto University, Kyoto 606-8501, Japan Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan Institute of Multidisciplinary Research fo...

Identification of destabilized metal hydrides for hydrogen storage using first principles calculations.

Hydrides of period 2 and 3 elements are promising candidates for hydrogen storage but typically have heats of reaction that are too high to be of use for fuel cell vehicles. Recent experimental work has focused on destabilizing metal hydrides through alloying with other elements. A very large number of possible destabilized metal hydride reaction schemes exist. The thermodynamic data required t...

Sc-Decorated Porous Graphene for High-Capacity Hydrogen Storage: First-Principles Calculations

The generalized gradient approximation (GGA) function based on density functional theory is adopted to investigate the optimized geometrical structure, electron structure and hydrogen storage performance of Sc modified porous graphene (PG). It is found that the carbon ring center is the most stable adsorbed position for a single Sc atom on PG, and the maximum number of adsorbed H₂ molecules is ...