Electron density of Al13H isomers. Left - slice of the electron density of Al13H when H is between two Al atoms. Right - slice of electron density of Al13H when H is attached to an Al atom.
Image is part of the case study:
"Hydrogen Storage For Fuel Cells - A Density Functional Theory Study of Hydrogen
Adsorption on Aluminium Cluster"
Inverse micelles of water density at a water level of l=4 are shown as transparent blue isosurfaces. A density slice shows the water micelles (blue) contained within the PTFE matrix (red), within the water-PTFE interface, mediated by the ether-sulfonic side chain.
Image taken from the case study:
Morphology of hydrated perfluronated ionomer membranes (General Motors and Accelrys)
Hydrogen Storage for Fuel Cell Development
Accelrys technology is applicable to many areas of Fuel Cell research. Specifically, the Materials Studio modeling and simulation software environment and the Accelrys Contract Research & Scientific Consulting Services can help in areas such as hydrogen storage, proton transport and catalysis.
Hydrogen Storage in Fuel Cell Development
DOE has set goals of 6 wt% by 2010 and 9 wt % by 2015 but today’s materials fall far short. Accelrys solutions can help you predict the ability of materials to adsorb and deliver H2.
Related Software and Services:
- Materials Studio DMol3 - density functional theory (DFT) quantum mechanical code
- Materials Studio CASTEP - density functional theory (DFT) quantum mechanical code to simulate the properties of solids, interfaces, and surfaces
- Materials Studio Sorption - prediction of molecular adsorption in crystalline materials and on surfaces
- Contract Research & Scientific Consulting Services - can help you in your efforts to predict the ability of materials to adsorb and deliver H2
Related Case Studies:
Thermochemistry of Hydrogen Storage by Mg - a Density Functional Theory Study
Proton transport in Fuel Cell Development
Transport of H+ from the anode to cathode must be facile. In addition, the membrane must be stable with respect to water content, temperature, and contamination. Accelrys software can help you predict diffusion rates and polymer membrane morphology, while our Contract Research & Scientific Consulting Services can help you find solutions to your problems, provide insights into the mechanism of proton transport, and thus enable the design of improved materials to enhance transport.
Related Software and Services:
- Materials Studio Forcite - advanced classical molecular mechanics tool
- Materials Studio DPD - mesoscale simulation program
- Materials Studio MesoDyn - dynamic simulation method
- Contract Research & Scientific Consulting Services - can help with the design of improved materials to enhance transport by providing insights into the mechanism of proton transport
Related Case Study:
Morphology of hydrated perfluronated ionomer membranes (General Motors and Accelrys)
Catalysis in Fuel Cell Development
Reduction oxygen to water at the cathode completes the fuel cell’s circuit, but requires an effective catalyst. The catalytic material must be stable, and ideally should be inexpensive (i.e., contain no Pt).
Related Software and Services:
- Materials Studio Quantum and Catalysis tools - can be used to optimize catalyst composition and behavior
- Contract Research & Scientific Consulting Services - can help you optimize, design, and tune your catalyst for best performance
Bibliography - Accelrys Solutions in Fuel Cell Development
- "Quantum chemical modelling of oxygen reduction on cobalt hydroxide and oxyhydroxide," Wass, Panas, sbjörnsson and Ahlberg, Journal of Electroanalytical Chemistry, 2007, 599, 295–312.
- "Density Functional Theory Study of Methanol Conversion via Cold Plasmas," Han, Wang, Cheng, and Liu, Ind. Eng. Chem. Res. 2006, 45, 3460-3467.
- "Theoretical elastic stiffness, structure stability and thermal conductivity of La2Zr2O7 pyrochlore," Liu, Wang, Zhou, Liao, Li, Acta Materialia, 2007, 55, 2949–2957.
- "Ionic and electronic transport in La2Ti2SiO9-based materials," Y.V. Pivak, V.V. Kharton, E.N. Naumovich, J.R. Frade, F.M.B. Marques, Journal of Solid State Chemistry, 2007, 180, 1259–1271.
Computational study of hydrogen storage in organometallic compounds, Weck, Kumar, Kim, Balakrishnan, J. Chem. Phys, 2007, 126, 094703 - "Mesoscale simulation of morphology in hydrated perfluorosulfonic acid membranes", Wescott, J.T., Yue, Q., Subramanian, L., Capehart, T.W., J. Chem. Phys, 2006, 124, 134702-134715.
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