Next Article in Journal
Zeolite-Based Catalysts: A Valuable Approach toward Ester Bond Formation
Previous Article in Journal
Surfactant-Free Synthesis of Reduced Graphene Oxide Supported Well-Defined Polyhedral Pd-Pt Nanocrystals for Oxygen Reduction Reaction
Previous Article in Special Issue
In Situ Encapsulated Pt Nanoparticles Dispersed in Low Temperature Oxygen for Partial Oxidation of Methane to Syngas
Open AccessArticle

Adsorption Characteristics of Gas Molecules (H2O, CO2, CO, CH4, and H2) on CaO-Based Catalysts during Biomass Thermal Conversion with in Situ CO2 Capture

1
Key Laboratory for Biomass Gasification Technology of Shandong Province, Energy Research Institute, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250014, China
2
School of Civil Engineering, University of Science and Technology LiaoNing, Anshan 114051, China
*
Author to whom correspondence should be addressed.
Catalysts 2019, 9(9), 757; https://doi.org/10.3390/catal9090757
Received: 7 August 2019 / Revised: 30 August 2019 / Accepted: 2 September 2019 / Published: 9 September 2019
(This article belongs to the Special Issue Catalysts for Production and Conversion of Syngas)
Biomass thermochemical conversion with in situ CO2 capture is a promising technology in the production of high-quality gas. The adsorption competition mechanism of gas molecules (H2O, CO2, CO, CH4, and H2) on CaO-based catalyst surfaces was studied using density functional theory (DFT) and experimental methods. The adsorption characteristics of CO2 on CaO and 10 wt % Ni/CaO (100) surfaces were investigated in a temperature range of 550–700 °C. The adsorption energies were increased and then weakened, reaching their maximum at 650 °C. The simulation results were verified by CO2 temperature-programmed desorption (CO2-TPD) experiments. By the density of states and Mulliken population analysis, CaO doped with Ni caused a change in the electronic structure of the Osurf atom and decreased the C–O bond stability. The molecular competition mechanism on the CaO-based catalyst surface was identified by DFT simulation. As a result, the adsorption energies decreased in the following order: H2O > CO2 > CO > CH4 > H2. The increase of CO2 adsorption energy on the 10 wt % Ni/CaO surface, compared with the CaO surface, was the largest among those of the studied molecules, and its value increased from 1.45 eV to 1.81 eV. Therefore, the 10 wt % Ni/CaO catalyst is conducive to in situ CO2 capture in biomass pyrolysis. View Full-Text
Keywords: in situ CO2 capture; DFT; 10 wt % Ni/CaO; adsorption; CO2-TPD in situ CO2 capture; DFT; 10 wt % Ni/CaO; adsorption; CO2-TPD
Show Figures

Figure 1

MDPI and ACS Style

Zhao, B.; Wang, J.; Zhu, D.; Song, G.; Yang, H.; Chen, L.; Sun, L.; Yang, S.; Guan, H.; Xie, X. Adsorption Characteristics of Gas Molecules (H2O, CO2, CO, CH4, and H2) on CaO-Based Catalysts during Biomass Thermal Conversion with in Situ CO2 Capture. Catalysts 2019, 9, 757.

Show more citation formats Show less citations formats
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

1
Back to TopTop