Molecular Dynamics Simulations Guide the Gasification Process of Carbon-Supported Nickel Catalysts in Biomass Supercritical Water
Yuhui Wu, Liang Wu, Fan Liu, Yue Qiu, Runqiu Dong, Jingwei Chen, Daoxiu Liu, Le Wang, Lei Yi
TL;DR
This study uses molecular simulations to understand how carbon-supported nickel catalysts improve hydrogen production from biomass in supercritical water.
Contribution
The integration of DFT and ReaxFF simulations provides new insights into catalyst behavior and reaction mechanisms in supercritical water gasification.
Findings
Carbon-supported nickel catalysts increase hydrogen production by 105% through enhanced C–C bond cleavage in lignin.
Higher water molecule quantities and temperatures boost hydrogen generation while reducing carbon monoxide formation.
Introducing heteroatoms into the carbon support enhances electrocatalytic activity by increasing active sites.
Abstract
In this study, the Density Functional Theory (DFT) Calculations for Molecules and Clusters—ADF module is employed to model carbon-supported nickel catalysts and lignin monomers, integrating the ReaxFF module to simulate molecular dynamics under supercritical water conditions, with a focus on lignin decomposition reactions. Molecular dynamics models for supercritical water gasification are established under various conditions such as catalyst presence, water molecule quantities, and reaction temperature. By comparing simulation systems under different conditions, the yields of and variations in combustible gases (hydrogen and carbon monoxide) are summarized. Introducing heteroatoms into the lattice of the carbon support can alter the electronic structure within graphene, thereby influencing its electrical and electrochemical properties, increasing the number of active sites, and…
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Taxonomy
TopicsSubcritical and Supercritical Water Processes · Electrocatalysts for Energy Conversion · Lignin and Wood Chemistry