Magnesium, nanotubes, graphitic nanofibers, and graphite represent interesting opportunities for efficient hydrogen storage applications and motivate first-principle investigations of the hydrogen energetics and dynamics that describe such potential technological usage. We present spin-polarized electron-density calculations of adsorption energies and diffusion barriers for both chemisorbed and...

From an ecological perspective is biogas an important source of energy. It is produced from fermentation of organic material, e.g. household waste and wastewater sludge. The composition of the gas depends on the raw material and varies between 65-85% methane, 15-35% carbon dioxide and small amounts of ammonia and hydrogen sulfide. To use the biogas it is important to purify it from hydrogen sul...

Furfural is a key bioderived platform chemical whose reactivity under hydrogen atmospheres affords diverse chemical intermediates. Here, temperature-programmed reaction spectrometry and complementary scanning tunneling microscopy (STM) are employed to investigate furfural adsorption and reactivity over a Pt(111) model catalyst. Furfural decarbonylation to furan is highly sensitive to reaction c...

We present a comprehensive assessment of the thermophysical properties of an industrial, pilot-scale version of the prototype adsorbent, metal–organic framework 5 (MOF-5). These properties are essential ingredients in the design and modeling of MOF-5-based hydrogen adsorption systems, and may serve as a useful starting point for the development of other MOF-based systems for applications in cat...

This study uses molecular dynamics simulations performed in a parallel computing environment to investigate the adsorption of water molecules surrounding Au nanoparticles of various sizes. An observation of the oxygen and hydrogen atom distributions reveals that the adsorption of the water molecules creates two shell-like formations of water in close vicinity to the Au nanoparticle surface. The...

Heavy metal’s release without treatment poses a significant threat to the environment. Heavy metals are non-biodegradable and persistent. In the present study the ash of water hyacinth (Eichhornia crassipes), was used to remove six metals from aqueous solutions through biosorption. Results of batch and column experiments showed excellent adsorption capacity. Removal of lead, chromium, zinc, cad...

We derive an efficient method for the insertion of structured particles in grand canonical Monte Carlo simulations of adsorption in very confining geometries. We extend this method to path integral simulations and use it to calculate the isotherm of adsorption of hydrogen isotopes in narrow carbon nanotubes (two-dimensional confinement) and slit pores (one-dimensional confinement) at the temper...

The results of ab initio density functional theory calculations of molecular physisorption on a number of different adsorption sites on a graphene sheet and on a (10, 0) single walled carbon nanotube are discussed. Both the Vosko-Wilk-Nusair (VWN) local density approximation (LDA) functional and the Perdew-Wang (PW91) generalized gradient approximation (GGA) functional were employed in calculat...

In the past it has already been shown that adsorption isotherms of liquid or solid lms are not described completely by the Frenkel Halsey Hill theory. Substrate roughness as well as thermal uctuations have to be taken into account in understanding the adsorption behavior. The inclusion of thermal uctuations into the adsorption theory has already been addressed and proven to provide an explanati...

Adsorption processes of hydrogen molecules on the Si(001)-(2× 1) and C(001)-(2× 1) surfaces are discussed in light of our previous studies of H2 adsorption on the related SiC(001)-c(4× 2) surface. Very amazingly, there are pathways above the latter on which hydrogen molecules can adsorb dissociatively at room temperature. One of these pathways has not been considered before for adsorption of H2...