Ammonia Dissociation on Graphene Oxide: An Ab Initio Density Functional Theory Calculation
-
Liangliang Huang
and
Keith E. Gubbins
Abstract
Interactions of ammonia and water with the oxygen-containing functional groups of graphite oxide have been studied by ab initio density functional theory method. The results show that ammonia can dissociate on the carboxyl, epoxy and hydroxyl groups. The dissociation on the epoxy group is an exothermic reaction with a small activation energy barrier. Water is found to form a hydrogen bond with the carboxyl, epoxy and hydroxyl groups, and thus will block ammonia from interacting with those functional groups. The results in this work provide a fundamental understand of previous experiments about ammonia adsorption on graphene oxide materials.
Acknowledgement
It is a pleasure to dedicate this paper to Professor Gerhard H. Findenegg in celebrating his 75th birthday. L. L. H. acknowledges the support by the startup funding from University of Oklahoma and the State Key Laboratory of Materials-Oriented Chemical Engineering, Nanjing Tech University, China. K. E. G. acknowledges the U.S. National Science Foundation (NSF) for support through grant, CBET-1133066 and CHE-1012780. The graphics in this paper are prepared by the VMD software.
©2015 Walter de Gruyter Berlin/Boston
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Articles in the same Issue
- Frontmatter
- Preface
- Gerhard Findenegg: A Scientific Life in Soft Matter at Interfaces
- Nanoparticles via Oil-in-Water Microemulsions: a Solvent-Reduced, Energy-Efficient Approach
- Formation of Anisometric Fumed Silica Supraparticles – Mechanism and Application Potential
- Multidirectional, Multicomponent Electric Field Driven Assembly of Complex Colloidal Chains
- Polymer Brush/Metal Nanoparticle Hybrids for Optical Sensor Applications: from Self-Assembly to Tailored Functions and Nanoengineering
- Poly-acrylic Acid Brushes and Adsorbed Proteins
- Interactions of Two Fragments of the Human Antimicrobial Peptide LL-37 with Zwitterionic and Anionic Lipid Monolayers
- Depletion Interaction Mediated by fd-Virus: on the Limit of Low Density and Derjaguin Approximation
- Transport Properties of Polyelectrolyte Solutions. Effect of Confinement in Thin Liquid Films
- Relationship Between Pore Structure and Sorption-Induced Deformation in Hierarchical Silica-Based Monoliths
- Ammonia Dissociation on Graphene Oxide: An Ab Initio Density Functional Theory Calculation
- Responsive Microgels at Surfaces and Interfaces
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