Predictions of sulfur resistance in metal membranes for H2 purification using first - principles calculations / Ki Chul Kim in Industrial & engineering chemistry research, Vol. 51 N° 1 (Janvier 2012)  

Public ISBD [article]  inIndustrial & engineering chemistry research > Vol. 51 N° 1 (Janvier 2012) . - pp. 301–309 Titre : Predictions of sulfur resistance in metal membranes for H2 purification using first - principles calculations Type de document : texte imprimé Auteurs : Ki Chul Kim, Auteur ; Sung Gu Kang, Auteur ; David S. Sholl, Auteur Année de publication : 2012 Article en page(s) : pp. 301–309 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Metal membranes Purification Résumé : Contamination of metal films by sulfur-containing compounds presents a major challenge to using metal membranes for H2 purification in processes involving large-scale gasification of coal or biomass. Formation of bulk sulfide phases in these applications is typically associated with irreversible loss of performance and ultimately membrane failure. The concept of using metal alloys to reduce sensitivity to sulfide formation has been explored in a variety of experiments, but development of alloys for this purpose has been hampered by a lack of thermodynamic data on formation of the relevant sulfide phases. We show that first principles calculations using density functional theory can be used to predict the formation of bulk sulfide phases from metal alloys under conditions that are relevant for operation of metal membranes. Our methods are illustrated by assessing the formation of sulfides for PdAg, PdAu, and PdCu alloys of all possible binary compositions. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie201888x [article] Predictions of sulfur resistance in metal membranes for H2 purification using first - principles calculations [texte imprimé] / Ki Chul Kim, Auteur ; Sung Gu Kang, Auteur ; David S. Sholl, Auteur . - 2012 . - pp. 301–309. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 1 (Janvier 2012) . - pp. 301–309 Mots-clés : Metal membranes Purification Résumé : Contamination of metal films by sulfur-containing compounds presents a major challenge to using metal membranes for H2 purification in processes involving large-scale gasification of coal or biomass. Formation of bulk sulfide phases in these applications is typically associated with irreversible loss of performance and ultimately membrane failure. The concept of using metal alloys to reduce sensitivity to sulfide formation has been explored in a variety of experiments, but development of alloys for this purpose has been hampered by a lack of thermodynamic data on formation of the relevant sulfide phases. We show that first principles calculations using density functional theory can be used to predict the formation of bulk sulfide phases from metal alloys under conditions that are relevant for operation of metal membranes. Our methods are illustrated by assessing the formation of sulfides for PdAg, PdAu, and PdCu alloys of all possible binary compositions. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie201888x

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