Adsorption Enthalpy Calculations of Hydrogen Adsorption at Ambient Temperature and Pressures Exceeding 300 bar

Adsorption of Hydrogen Sulfide at low temperature

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...

Adsorption at High Pressures

Quantum-chemistry calculations of hydrogen adsorption

See Table 4, main manuscript. The results of periodic calculations with high loadings (n=16×8=128) were compared with the previous calculation (periodic, n=16), and with a calculation without periodic boundary conditions (cluster, n=16), in order to test the dependence of the PM6 results with the model employed (Table S2). From the values reported in Table S2 it can be observed the total simila...

Temperature Dependence of Hydrogen Adsorption Isotherms

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...

Electronic Properties of Hydrogen Adsorption on the Silicon- Substituted C20 Fullerenes: A Density Functional Theory Calculations

The B3LYP/6-31++G** density functional calculations were used to obtain minimum geometries and interaction energies between the molecular hydrogen and nanostructures of fullerenes, C20 (cage), C20 (bowl), C19Si (bowl, penta), C19Si (bowl, hexa). The H2 molecule is set as adsorbed in the distance of 3Å at vertical position from surface above the pentagonal and hexagonal sites of nanostructures. ...