Grand canonical monte carlo modeling of hydrogen adsorption on phosphorus-doped open carbon framework
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Grand canonical monte carlo modeling of hydrogen adsorption on phosphorus-doped open carbon framework A. Mohammadhosseini • P. Boulet B. Kuchta
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Received: 28 October 2012 / Accepted: 7 March 2013 / Published online: 20 March 2013 Ó Springer Science+Business Media New York 2013
Abstract Mechanism of hydrogen adsorption in high surface area carbon-based porous materials has been studied. Influence of chemical modification of the adsorbing surface has been simulated using grand canonical Monte Carlo method. Special attention has been paid to the competition between increasing the surface of open carbon frameworks and heterogeneous distribution of the energy of adsorption. Additionally, it has been shown that the molecular mass of atoms which substitute carbon atoms is an important factor determining the final hydrogen uptake. Keywords Hydrogen adsorption Carbon-based adsorbents Polycyclic aromatic hydrocarbons (PAHs) Density functional theory (DFT) Grand-canonical Monte Carlo simulation Phosphorus
1 Introduction The low weight of carbon-based porous materials makes them one of the most important candidates for hydrogen storage applications. Nevertheless, their storage capacity is not sufficient for mobile application and a lot of effort has been done to increase their hydrogen storage capacity. Two main modifications have been proposed: increasing the interaction energy of the adsorption sites (Xia et al. 2009; Miwa et al. 2008; Kuchta et al. 2010a, b; WU et al. 2010) or increasing the surface area (Ma et al. 2001).
A. Mohammadhosseini (&) P. Boulet B. Kuchta MADIREL, UMR 7246, Aix-Marseille University, Marseille 13397, France e-mail: [email protected]
Insertion of dopants such as nitrogen (Badzian et al. 2001), boron (Miwa et al. 2008; Sankaran and Viswanathan 2007; Firlej et al. 2009) and sulfur (Sankaran and Viswanathan 2006) into carbon hydrogen storage materials have been studied theoretically and experimentally. The results show positive effect of dopants on hydrogen adsorption capacity compare to the non-doped structures. However, the hydrogen storage capacity is still far from the goal for mobile applications and extra effort to modify the structure of the porous material is necessary. Current progress to increase the surface area in material such as metal organic frameworks (MOFs), covalent organic frameworks (COFs) and porous aromatic frameworks (PAFs) is the evidence for such efforts. MOF constitutes large group of materials which have specific surface greater than 3,000 m2/g (Rosi et al. 2003; Sculley et al. 2011). Starting from the landmark MOF-177 (WongFoy et al. 2006) with a surface area of 4,750 m2/g, several high surface area structures have been successively proposed such as e.g. MIL-101 with surface area of 5,900 m2/g (Fe´rey et al. 2005), NOTT with surface area of 4,000 m2/g (Yan et al. 2010) and porous coordinate polymers with surface area over 5,000 m2/g (Koh et al. 2009). The record surfaces within MOF structures belongs to MOF-210 with surface area of
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