Sorption-enhanced reaction process using advanced Ca-based sorbents for low-carbon hydrogen production
X Ma, Y Li, X Huang, T Feng, M Mu - Process Safety and Environmental …, 2021 - Elsevier
Sorption-enhanced reaction process (SEPR) can produce high yield of hydrogen with in-situ
CO 2 removal using CaO. A key requirement for the process is the integration of effective Ca …
CO 2 removal using CaO. A key requirement for the process is the integration of effective Ca …
Hydrogenation Reaction Mechanisms on Ni-Doped MoS2 Catalysts: A Density Functional Theory Study of Sulfur Edge Engineering and Coregulated Electronic …
L Yu, H Nie, P Yang, H Gao… - ACS Applied Materials & …, 2024 - ACS Publications
Precise modulation of local interatomic interactions affecting the electronic structure is an
important method to control the catalytic activity and reaction pathways. In this study, we …
important method to control the catalytic activity and reaction pathways. In this study, we …
Multiscale modeling of lignocellulosic biomass thermochemical conversion technology: an overview on the state-of-the-art
S Zhao, Y Luo - Energy & Fuels, 2020 - ACS Publications
Biomass is a kind of carbon neutral renewable energy source and considered as a potential
alternative to fossil fuels. Thermochemical conversion technologies, including direct …
alternative to fossil fuels. Thermochemical conversion technologies, including direct …
DFT studies of the CH 4-SCR of NO on Fe-doped ZnAl 2 O 4 (100) surface under oxygen conditions
X Ren, H Tan, Q Jie, J Liu - RSC advances, 2021 - pubs.rsc.org
The catalytic reduction performance of NO on the surface of Fe-doped ZnAl2O4 (100) was
calculated based on DFT. The adsorption of NO and other molecules, the change of reaction …
calculated based on DFT. The adsorption of NO and other molecules, the change of reaction …
New insights into the combined effect of steam and SO2 on CaCO3 decomposition: Experimental study and DFT calculation
D He, Z Ren, T Zhang, Y Chen, H Yin, Y Ou… - Separation and …, 2025 - Elsevier
Calcium cycling is a second-generation CO 2 capture technology characterized by rapid
development and high technical maturity. In practical applications, steam and SO 2 are …
development and high technical maturity. In practical applications, steam and SO 2 are …
Enhanced catalytic decomposition of methyl formate to carbon monoxide and methanol using palladium/activated carbon catalyst: Mechanistic insights and catalyst …
W Shen, X Zhang, Y Huang, L Xu, R Wang, W Yang… - Fuel, 2025 - Elsevier
The catalytic decomposition of methyl formate into carbon monoxide and methanol offers a
promising route to enhance the economic efficiency of coal-to-ethylene glycol technology. In …
promising route to enhance the economic efficiency of coal-to-ethylene glycol technology. In …
基于DFT 泛函方法的煤炭热化学利用机理研究进展.
唐瑜慕， 黄睿， 虞育杰， 李剑烽… - Clean Coal …, 2023 - search.ebscohost.com
煤炭在我国现阶段一次能源消费中占据主导地位, 煤炭清洁高效转化是构建我国清洁低碳,
安全高效的能源体系的重要组成部分. 通过量子化学可获取试验方法难以测定的过渡态电子结构 …
安全高效的能源体系的重要组成部分. 通过量子化学可获取试验方法难以测定的过渡态电子结构 …
Influence of the valence state change of iron oxidation for pyrolysis by using density functional theory
Y Zhao, JT Liu, WS Liang, W Huang, ZJ Zuo - Applied Surface Science, 2019 - Elsevier
The influence of valence state change of catalysts during pyrolysis is studied by density
functional theory (DFT). In this study, benzoic acid (C 6 H 5 COOH) is a coal-based model …
functional theory (DFT). In this study, benzoic acid (C 6 H 5 COOH) is a coal-based model …
Theoretical Study on Influence of Cobalt Oxides Valence State Change for C6H5COOH Pyrolysis
SM Fu, Y Zhao, JT Liu, WS Liang, GS Li, W Huang… - Catalysts, 2019 - mdpi.com
Benzoic acid (C6H5COOH) is selected as coal-based model compound with Co compounds
(Co3O4, CoO and Co) as the catalysts, and the influence of the valence state change of the …
(Co3O4, CoO and Co) as the catalysts, and the influence of the valence state change of the …