@article{huang_santiso_nardelli_gubbins_2008, title={Catalytic role of carbons in methane decomposition for CO- and CO(2)-free hydrogen generation}, volume={128}, ISSN={["0021-9606"]}, DOI={10.1063/1.2931456}, abstractNote={Decomposition of methane is an environmentally attractive approach to CO- and CO2-free hydrogen production. Using first principles calculations at the density functional theory level, our studies demonstrate that the defective carbons can be used as catalysts for methane decomposition, without the need for other catalysts, such as transition metals or oxides, and the catalytic sites can be regenerated by the deposition of carbon decomposed from methane, to make the hydrogen production a continuous process. Additionally, since no other gases are produced in the process, the cost of CO2 sequestration and hydrogen purification from CO contamination will be dramatically reduced.}, number={21}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Huang, Liping and Santiso, Erik E. and Nardelli, Marco Buongiorno and Gubbins, Keith E.}, year={2008}, month={Jun} }
 @article{huang_durandurdu_kieffer_2007, title={New B2O3 crystals predicted from concurrent molecular dynamics simulations and first-principles calculations}, volume={111}, ISSN={["1932-7447"]}, DOI={10.1021/jp0735583}, abstractNote={Molecular dynamics (MD) simulations, based on a new coordination-dependent charge-transfer potential, were used to study the behavior of crystalline B2O3 in response to various thermal and mechanical constraints. This interaction potential allows for the charges on atoms to redistribute upon the formation and rupture of chemical bonds and dynamically adjusts to multiple coordination states for a given species. Our MD simulations predict that upon isotropic expansion and compression, the B2O3-I crystal transforms into new low- and high-density B2O3 crystals, the stability of which we have further verified using first-principles calculations. The low-density B2O3 crystals (B2O3-0) provide a key to understanding the anomalous thermomechanical behaviors of vitreous B2O3 and the crystallization anomaly of this compound. The high-density B2O3 crystal (B2O3-III), predicted from concurrent MD simulations and first-principles calculations, is different from the known high-pressure phase of B2O3-II crystal, even th...}, number={37}, journal={JOURNAL OF PHYSICAL CHEMISTRY C}, author={Huang, Liping and Durandurdu, Murat and Kieffer, John}, year={2007}, month={Sep}, pages={13712–13720} }