A5047265013- Catalytic Processes in Materials Science
- Catalysis and Hydrodesulfurization Studies
- Electrocatalysts for Energy Conversion
- Catalysis and Oxidation Reactions
- Advanced Battery Materials and Technologies
- Advancements in Battery Materials
- Catalysts for Methane Reforming
- Catalysis for Biomass Conversion
- Zeolite Catalysis and Synthesis
- Nanomaterials for catalytic reactions
- Advanced Chemical Physics Studies
- Carbon dioxide utilization in catalysis
- Machine Learning in Materials Science
- MXene and MAX Phase Materials
- Organic Light-Emitting Diodes Research
- Mesoporous Materials and Catalysis
- Organic Electronics and Photovoltaics
- Advanced Photocatalysis Techniques
- Luminescence and Fluorescent Materials
- Advanced Battery Technologies Research
- Advanced oxidation water treatment
- TiO2 Photocatalysis and Solar Cells
- Ammonia Synthesis and Nitrogen Reduction
- Supercapacitor Materials and Fabrication
- Layered Double Hydroxides Synthesis and Applications
China University of Petroleum, Beijing
2022-2024
Guizhou University
2023
Argonne National Laboratory
2019-2022
Beijing Institute of Graphic Communication
2021
Energy Storage Systems (United States)
2019-2021
Kansas State University
2015-2017
Abstract Taming interfacial electronic effects on Pt nanoparticles modulated by their concomitants has emerged as an intriguing approach to optimize catalytic performance. Here, we report assembled vacancy-abundant hexagonal boron nitride nanosheets and use a model catalyst embrace effect induced the with N-vacancies B-vacancies for superior CO oxidation catalysis. Experimental results indicate that strong interaction exists between vacancies. Bader charge analysis shows B-vacancies, serve...
Conventional electrolytes made by mixing simple Mg2+ salts and aprotic solvents, analogous to those in Li-ion batteries, are incompatible with Mg anodes because metal readily reacts such electrolytes, producing a passivation layer that blocks transport. Here, we report that, through tuning conventional electrolyte—Mg(TFSI)2 (TFSI– is N(SO2CF3)2–)—with an Mg(BH4)2 cosalt, highly reversible plating/stripping high Coulombic efficiency achieved neutralizing the first solvation shell of cationic...
Heterogeneous thermal-catalytic CO2 hydrogenation to alcohols using renewable energy is a highly attractive approach for recycling greenhouse gases into high-value chemicals and fuels, thereby reducing the dependence on fossil while simultaneously mitigating emission environmental problems. Currently, great advances have been made heterogeneous catalysts, but an in-depth more comprehensive understanding further promote this reaction process still lacking. Herein, we highlight thermodynamic...
Abstract We used periodic DFT calculations to investigate the effect of alkali promoter on selectivity water‐gas shift reaction (WGSR) explicitly Ni(1 1 1) surface. On clean 1), WGSR redox and carboxyl pathways are both kinetically competitive. The can be affected by methanation Ni, in which C−O bond cleavage pathway CHO is most A surface modified with K adatoms was further understand effects selectivity. combined energetic kinetic analysis from indicates that adatom stabilizes certain...
Periodic density functional theory calculations were employed to investigate the coadsorption patterns between CO and key water gas shift reaction (WGSR) intermediates, i.e., H2O, H, OH, O, COOH, on Ni(111), Ni(100), Ni(211) single-crystal surfaces. It has been shown that although nature of these adsorbate pair interactions are predominantly repulsive, as commonly assumed in literature, interaction pattern for each can be complicated by facet lattice structures potential intermolecular...
In the past thirty years, molecular simulation techniques centred on density functional theory (DFT) calculations have quickly become a powerful research and technology development instrument. particular, knowledge gained from DFT-based effectively transformed our understanding of fundamental surface science, catalysis, materials science. This review aims to provide pedagogical narrative fundamentals DFT relevant computational methods applied for chemistry, catalytic reactions, particularly...
The selective production of C3+ olefins from renewable feedstocks, especially via C1 and C2 platform chemicals, is a critical challenge for obtaining economically viable low-carbon middle-distillate transportation fuels (i.e., jet diesel). Here, we report multifunctional catalyst system composed Zn–Y/Beta "single-atom" alloy (SAA) Pt–Cu/Al2O3, which selectively catalyzes ethanol-to-olefin (C3+, ETO) valorization in the absence cofed hydrogen, forming butenes as primary olefin products. Beta...
Catalytic dehydrogenation and C–C C–O bond cleavage for glycerol decomposition on bimetallic Pt–Mo alloy model catalysts are studied using periodic density functional theory. The scaling relationship developed monometallic systems fast binding energy prediction has been tested validated both Pt-skin Pt3Mo-skin surfaces. Using only the energies of atomic C O corresponding surfaces, this simple is shown to be an extremely efficient approach speeding up catalytic trend analysis catalysts....
Density functional theory (DFT) calculations were used to investigate the effect of Ni dopants on removal chemisorbed oxygen (O*) from Mo-terminated (TMo) and C-terminated (TC) Mo2C(001) surfaces. The adsorbed catalytic site is essential maintain long-term activity selectivity carbide catalysts in deoxygenation process related bio-oil stabilization upgrading. In this contribution, computed reaction energetics barriers O* compared among undoped Ni-doped DFT indicate that selected surfaces...
The catalytic hydrodeoxygenation (HDO) reaction is of considerable interest for biomass conversion to valuable chemicals and fuels, where one the critical bottlenecks lack cost-effective efficient catalysts. To discover cost-efficient catalysts HDO reaction, we employed a density functional theory-based hierarchical catalyst design strategy based on descriptors, energy profiles, microkinetic modeling (MKM). We focused carbide nitride space, which calculated 121 surfaces Mo2C, MoC, Mo2N, W2C,...
CO2, as one of the most important renewable C1 resource and oxygen resource, has advantages abundant reserves, low price, safe non-toxic, etc. CO2 can be converted into high-value chemicals fuels such alcohols with help heterogeneous thermal-catalytic technologies, which have attracted widespread attention developed rapidly in both academic research industrial applications.In particular, design preparation catalysts satisfactory catalytic hydrogenation performance (high activity, selectivity...
The role of Ni dopant in a molybdenum carbide (Mo2C) catalyst for butadiene and propyne production from furan is investigated by using Mo2C(001) surface model first-principles-based microkinetic modeling (MKM). A reaction mechanism including 18 steps generated to compute the turnover frequency (TOF) gas. dominant with TOF being 3–6 orders magnitude higher than on bare Mo2C due an active C–O bond scission compared C–C cleavage reaction. exothermic binding ring-opened (CHCHCHCHO*) inhibits...
Graph neural networks developed for adsorption energy prediction on molybdenum carbide catalysts provide a significant acceleration over density functional theory calculations.
The furan ring-opening reaction using three catalytic models, HZSM-5, the extra-framework sites [GaO]/ZSM-5, and [Ga(OH)2]/ZSM-5, was investigated periodic density functional theory as a model for mechanistic understanding of vapor phase biomass upgrading. formation formyl allene from in detail by computing energy profiles barriers. Based on computed free profiles, HZSM-5 [Ga(OH)2]/ZSM-5 are active catalysts, whereas [GaO]/ZSM-5 is not reaction. In likely rate-controlling step CH2–O bond...
Carboxylic acid ketonization has recently gained significant attention to produce biomass-derived hydrocarbon fuels as it not only removes the highly reactive carboxylic functional group but also increases size of carbon chain. In this study, Ca-doped CeO2-based catalysts were investigated for acetic using a combined experimental and computational approach. Acetic conversion was performed across range temperatures including higher relevant catalytic hot gas filtration (450 °C). Ca addition...
A molecular understanding of the conversion biorenewable threo- and erythro-levoglucosanol (LGOL) to 3,4-dideoxysugars in aqueous medium is provided based on first-principles simulations. The synthetic importance this transformation that these intermediates can be quantitatively hydrogenated (S,S)/(S,R) hexane-1,2,5,6-tetrol (tetrol), whose stereochemistry depends which dideoxy sugar are formed during LGOL conversion. thermodynamic kinetic feasibility acetal (R2C(OR)2) hydrolysis...