i had been investigated for ab initio study of H2 desorption from magnesium hydride (MgH2)5 by performing total energy calculation based on the density functional theory (DFT). On the calculation, i used 6-31G(d,p) as basis set and B3PW91 as DFT function. FYI, My research is based on last project in Kasai Lab, Osaka University.
My first step was calculating geometry optimization of (MgH2)5. Geometry optimization is to find the stable geometry or equilibrium state. This optimized geometry is used as the initial state for calculating potential energy surface (PES). Calculation of PES for system, as a function of r and z, shows energy variation every the H2 motion away from the surface. The dashed curve corresponds to the reaction path along potential minima on the PES. From the reaction path, we consider the H2 desorption process. The two desorbing H atoms are bound to the surface until they form H2 molecules (r=0.74 angstrom). The activation barrier for the H2 desorption is high (2.76 eV).
Based on the total atomic charges of the Mg and H atoms at the equilibrium cluster according to the Mulliken population analysis, the ratio of the charge magnitude of the Mg atom to that of the neighboring H atom is almost 2 to 1. This means that the Mg-H bond is ionic like. Because of this, the activation barrier for the H2 desorption is considerably high. So, it’s needed catalyst to weaken the bonding between Mg atom and H atom. (MgH2)5 cluster has band gap 4.56 eV (isolator).
Categorized in final project and material science
Our energy-hungry world has become increasingly dependent on new methods to store and convert energy for new, environmentally friendly modes of transportation and electrical energy generation as well as for portable electronics. Mobility — the transport of people and goods — is a socioeconomic reality that will surely increase in the coming years.
Hydrogen, which can be produced with little or no harmful emissions, has been projected as a long term solution for a secure energy future. Research into safe and efficient means of hydrogen production, storage, and use is essential to make the “hydrogen economy” a reality.
Car manufactures are showing interest in using solid state hydrogen storage materials, e.g. NaAlH4, as new energy storage media. The functional properties of these materials however have to be improved by catalysts. The effect of earlier catalysts, e.g. Ti, has been difficult to explain. The current results give an unambiguous understanding of the mechanism at work in the new carbon nanomaterial catalysts.
The researchers set out to understand the mechanism behind the catalytic effects of carbon nanomaterials, specifically on the example of sodium alanate, which is a popular material for hydrogen storage studies.
“Now that the catalytic capabilities of carbon nanomaterials have been demonstrated so clearly and the mechanism that makes this behaviour possible has been understood, we expect a strong impulse on putting this effect to use in practical applications.”, says Professor Rajeev Ahuja.
“Certainly, our findings have the strongest impact in the field of hydrogen storage, but beyond that, the same mechanism that we revealed can make carbon nanomaterials a very important catalyst in many other systems as well.”
http://www.sciencedaily.com
Categorized in material science and nanotechnology
Categorized in picture now!!!
Good news for the two couple, wife and husband, who difficulty reach the peak when make a sex. No worry for you guys. Because British scientists from Oxford University have found the good way to overcome that problem. They have created a chip that can stimulate the brain to program orgasm.
Chip will radiatte waves that stimulate the part of brain called orbifrontal cortex. Stimulation in that part produces very very happy feeling or anhedonia condition.
However, this chip may still require the development up to 10 years into the future to be used and consume by people because the design is still “rough” and will disrupt the brain if it’s planted into it.
“When the perfect technology is coming, we can use brain stimulation for any purposes,” said Tipu Aziz, one of the researchers.
Categorized in science and technology
In three years into the future, supersonic car of which speed can exceed the speed of sound is not fantasy again. The British researchers expect to be ready to make their new world record attempt in 2011.

Cars named Bloodhound SSC (Super Sonic Car) are designed to run faster with speed more than 1,600 kilometers per hour. Of course, this car will only test on the surface such as salt lakes in the U.S. The project is done in secret since 18 months ago in airplan in Bristol with the cost of making around 12 million pounds.
Bloodhound team planned to complete their project less than a year longer. However, the desired record speed will be achieved in three years. The engine car uses a Eurofighter Typhoon jet with a rocket that generate additional thrust 20,000 kgf. Each of wheels has diameter 900 millimeters, made of high quality titanium material.
Categorized in science and technology