Revisiting Formic Acid Decomposition by a Graph-Theoretical Approach
Autor: | Yuta Hori, Tomonori Ida, Manami Nishida |
---|---|
Rok vydání: | 2019 |
Předmět: |
010304 chemical physics
Formic acid Thermal decomposition 010402 general chemistry 01 natural sciences Chemical reaction Decomposition 0104 chemical sciences chemistry.chemical_compound Hydrogen storage chemistry Computational chemistry 0103 physical sciences Gravimetric analysis Dehydrogenation Physical and Theoretical Chemistry Carbon monoxide |
Zdroj: | The journal of physical chemistry. A. 123(44) |
ISSN: | 1520-5215 |
Popis: | Formic acid (HCOOH) is a suitable hydrogen storage material because of its high gravimetric and volumetric H2 capacities. Although H2 is produced by the thermal decomposition of HCOOH (HCOOH → H2 + CO2, dehydrogenation), the production of water and carbon monoxide (HCOOH → H2O + CO, dehydration) is the major pathway in HCOOH decomposition despite the thermodynamic favorability of the dehydrogenation process over the dehydration process. A large number of experimental and theoretical studies have suggested that both processes are competitive or that the dehydrogenation process has a lower activation energy in HCOOH decomposition. In the present work, we revisit the factors hindering the progress of the dehydrogenation process, using a whole chemical reaction network based on the graph theory. The calculated chemical reaction network shows that the factor controlling the dehydrogenation and dehydration processes is simple and fundamental and can be explained by the oxidation number of carbon and the betweenness centrality. Based on this understanding of the factors hindering the progress of dehydrogenation, the advantage of the dehydration process in HCOOH decomposition is discussed. |
Databáze: | OpenAIRE |
Externí odkaz: |