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frameworks as highly active electrocatalysts for oxygen reduction and oxygen evolution reaction: a densityfunctional theory study

Frontiers of Chemical Science and Engineering 2023, Volume 17, Issue 5,   Pages 570-580 doi: 10.1007/s11705-022-2247-y

Abstract: reaction catalytic activities of heterometallic cluster-based organic frameworks are investigated using densityfunctional theory.

Keywords： bimetallic metal–organic frameworks     bifunctional electrocatalyst     density functional theory     oxygen    

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A density functional theory study on the mechanism of Dimethyl ether carbonylation over heteropolyacids

Kai Cai, Ying Li, Hongbao Shen, Zaizhe Cheng, Shouying Huang, Yue Wang, Xinbin Ma

Frontiers of Chemical Science and Engineering 2021, Volume 15, Issue 2,   Pages 319-329 doi: 10.1007/s11705-020-1957-2

Abstract: In this work, the reaction mechanism of DME carbonylation was studied theoretically by using densityfunctional theory calculations on two typical HPA models (HPW, HSiW).

Keywords： dimethyl ether     carbonylation     mechanism     heteropolyacids     density functional theory    

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A density functional theory study of the adsorption of Hg and HgCl2 on a CaO(001) surface

GUO Xin, ZHENG Chuguang, LU Nanxia

Frontiers in Energy 2007, Volume 1, Issue 1,   Pages 101-104 doi: 10.1007/s11708-007-0011-0

Abstract: The adsorption of mercury and mercury chloride on a CaO(001) surface was investigated by the densityfunctional theory (DFT) by using CaO cluster embedded in an electrostatic field represented by 178 point

Keywords： mercury chloride     mercury molecular     surface     cluster     electrostatic    

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Impact of Ni particle size on CO activation and CO formation during reforming process: A density functionaltheory study

Frontiers in Energy 2024, Volume 18, Issue 4,   Pages 525-534 doi: 10.1007/s11708-024-0952-6

Abstract: particle size on CO2 activation and CO formation was explored in the DRM reaction using the densityfunctional theory.

Keywords： particle size     Ni/MgO catalyst     CO2 activation     CO formation    

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A density functional theory study of methane activation on MgO supported NiM cluster: role of M on C–H

Frontiers of Chemical Science and Engineering 2022, Volume 16, Issue 10,   Pages 1485-1492 doi: 10.1007/s11705-022-2169-8

Abstract: methane activation on MgO supported Ni–M (M = Fe, Co, Cu, Pd, Pt) cluster was explored through detailed densityfunctional theory calculations, compared to pure Ni cluster.

Keywords： CH4 dissociation     Ni–M     C–H bond activation     charge transfer    

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Theoretical study on the mechanism of sulfur migration to gas in the pyrolysis of benzothiophene

Frontiers of Chemical Science and Engineering 2023, Volume 17, Issue 3,   Pages 334-346 doi: 10.1007/s11705-022-2209-4

Abstract: The release and control of sulfur species in the pyrolysis of fossil fuels and solid wastes have attracted attention worldwide. Particularly, thiophene derivatives are important intermediates for the sulfur gas release from organic sulfur, but the underlying migration mechanisms remain unclear. Herein, the mechanism of sulfur migration during the release of sulfur-containing radicals in benzothiophene pyrolysis was explored through quantum chemistry modeling. The C1-to-C2 H-transfer has the lowest energy barrier of 269.9 kJ·mol–1 and the highest rate constant at low temperatures, while the elevated temperature is beneficial for C−S bond homolysis. 2-Ethynylbenzenethiol is the key intermediate for the formation of S and SH radicals with the overall energy barriers of 408.0 and 498.7 kJ·mol–1 in favorable pathways. The generation of CS radicals is relatively difficult because of the high energy barrier (551.8 kJ·mol–1). However, it can be significantly promoted by high temperatures, where the rate constant exceeds that for S radical generation above 930 °C. Consequently, the strong competitiveness of S and SH radicals results in abundant H2S during benzothiophene pyrolysis, and the high temperature is more beneficial for CS2 generation from CS radicals. This study lays a foundation for elucidating sulfur migration mechanisms and furthering the development of pyrolysis techniques.

Keywords： benzothiophene     sulfur migration     pyrolysis     density functional theory    

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Role of oxygen vacancy inducer for graphene in graphene-containing anodes

Frontiers of Chemical Science and Engineering 2023, Volume 17, Issue 3,   Pages 326-333 doi: 10.1007/s11705-022-2213-8

Abstract: composites anodes, which are treated at high-temperature, is proposed and verified using experiments and densityfunctional theory calculations.According to density functional theory calculations and electrochemical measurements, the oxygen vacancies

Keywords： oxide     oxygen vacancy     graphene     anode     density functional theory calculation    

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Mechanism insight into the formation of HS from thiophene pyrolysis: A theoretical study

Frontiers of Environmental Science & Engineering 2021, Volume 15, Issue 6, doi: 10.1007/s11783-021-1404-8

Abstract:

• Possible formation pathways of H2S were revealed in thiophene pyrolysis.

Keywords： Density functional theory     Waste rubber     Thiophene     H2S     Pyrolysis    

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Phosphorus-doped Ni–Co sulfides connected by carbon nanotubes for flexible hybrid supercapacitor

Frontiers of Chemical Science and Engineering 2023, Volume 17, Issue 5,   Pages 491-503 doi: 10.1007/s11705-022-2257-9

Abstract: According to density functional theory, more electrons near the Fermi surface of P-NCS are demonstratedasymmetric supercapacitor is assembled using P-NCS/C/CNT and activated carbon, which renders an energy densityof 34.875 W·h∙kg‒1 at a power density of 375 W∙kg‒1.

Keywords： cobalt nickel sulfide     phosphorus-doping     hybrid supercapacitor     carbon nanotube     density functionaltheory    

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Heterogeneous reaction mechanism of gaseous HNO

Nan ZHAO,Qingzhu ZHANG,Wenxing WANG

Frontiers of Environmental Science & Engineering 2016, Volume 10, Issue 5, doi: 10.1007/s11783-016-0836-z

Abstract: The mechanism was investigated by density functional theory (DFT).

Keywords： Seasalt particles     NaCl     HNO3     Heterogeneous reaction     Reaction mechanism     Density functional theory    

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Regulation of radicals by hydrogen-donor solvent in direct coal liquefaction

Frontiers of Chemical Science and Engineering 2022, Volume 16, Issue 12,   Pages 1689-1699 doi: 10.1007/s11705-022-2186-7

Abstract: indicators, the effects of different radicals on the cleavage of chemical bond were investigated employing densityfunctional theory calculations and lignite hydrogenolysis experiments.

Keywords： direct coal liquefaction     hydrogen-donor solvent     induced pyrolysis     radical mechanism     density functionaltheory calculations    

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Effect of particle size on coal char----NO reaction

Xiumin JIANG, Xiangyong HUANG, Jiaxun LIU, Chaoqun ZHANG

Frontiers in Energy 2011, Volume 5, Issue 2,   Pages 221-228 doi: 10.1007/s11708-011-0146-x

Abstract: effect on the magnitude of changes, which was observed on the surface of the coal char in the nitrogen functionalThe surface increased its -NO, pyridine-N-oxide, and -NO functional group contents with a decrease inchemisorption processes of NO molecules on the char were simulated using the ab initio Hartree–Fock method and densityfunctional theory.Mechanisms were proposed to explain the formation of the -NO, pyridine-N-oxide, and -NO functional groups

Keywords： NO reduction     chemisorption     particle size     X-ray photoelectron spectroscopy     density functional theory (    

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Probing the catalytic activity of M-N

Fan Ge, Qingan Qiao, Xin Chen, You Wu

Frontiers of Chemical Science and Engineering 2021, Volume 15, Issue 5,   Pages 1206-1216 doi: 10.1007/s11705-020-2017-7

Abstract: ORR) catalytic performance of M-N O (M= Fe, Co, and Ni; = 1–4) has been explored via the detailed densityfunctional theory method.Furthermore, the results of the density of states reveal that the O doping can improve the electronic

Keywords： M-N-C catalyst     oxygen doping     oxygen reduction reaction     catalytic activity     density functional theory    

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The interaction of the structure-directing agent with the zeolite framework determines germanium distribution in SCM-15 germanosilicate

Frontiers of Chemical Science and Engineering 2024, Volume 18, Issue 5, doi: 10.1007/s11705-024-2417-1

Abstract: We report results from computational modeling of the relative stability of germanosilicate SCM-15 structure due to different distribution of germanium heteroatoms in the double four-member rings (D4Rs) of the framework and the orientation of the structure directing agent (SDA) molecules in the as-synthesized zeolite. The calculated relative energies of the bare zeolite framework suggest that structures with germanium ions clustered in the same D4Rs, e.g., with large number of Ge–O–Ge contacts, are the most stable. The simulations of various orientations of the SDA in the pores of the germanosilicate zeolite show different stability order—the most stable models are the structures with germanium spread among all D4Rs. Thus, for SCM-15 the stabilization due to the presence of the SDA and their orientation, is thermodynamic factor directing both the formation of specific framework type and Ge distribution in the framework during the synthesis. The relative stability of bare structures with different germanium distribution is of minor importance. This differs from SCM-14 germanosilicate, reported earlier, for which the stability order is preserved in presence of SDA. Thus, even for zeolites with the same chemical composition and SDA, the characteristics of their framework lead to different energetic preference for germanium distribution.

Keywords： zeolite     density functional theory     structure-directing agent     SCM-15    

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Comprehensive mechanism and microkinetic model-driven rational screening of 4N-modulated single-atom catalysts for selective oxidation of benzene to phenol

Frontiers of Chemical Science and Engineering 2024, Volume 18, Issue 11, doi: 10.1007/s11705-024-2488-z

Abstract: catalysts embedded within graphene (TM1-N4/C) are systematically screened by densityfunctional theory and microkinetic modeling approach to assess their selectivity and activity in benzene

Keywords： phenol     oxidation     mechanism     density functional theory     microkinetic analysis    

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Title Author Date Type Operation

frameworks as highly active electrocatalysts for oxygen reduction and oxygen evolution reaction: a densityfunctional theory study

Journal Article

A density functional theory study on the mechanism of Dimethyl ether carbonylation over heteropolyacids

Kai Cai, Ying Li, Hongbao Shen, Zaizhe Cheng, Shouying Huang, Yue Wang, Xinbin Ma

Journal Article

A density functional theory study of the adsorption of Hg and HgCl2 on a CaO(001) surface

GUO Xin, ZHENG Chuguang, LU Nanxia

Journal Article

Impact of Ni particle size on CO activation and CO formation during reforming process: A density functionaltheory study

Journal Article

A density functional theory study of methane activation on MgO supported NiM cluster: role of M on C–H

Journal Article

Theoretical study on the mechanism of sulfur migration to gas in the pyrolysis of benzothiophene

Journal Article

Role of oxygen vacancy inducer for graphene in graphene-containing anodes

Journal Article

Mechanism insight into the formation of HS from thiophene pyrolysis: A theoretical study

Journal Article

Phosphorus-doped Ni–Co sulfides connected by carbon nanotubes for flexible hybrid supercapacitor

Journal Article

Heterogeneous reaction mechanism of gaseous HNO

Nan ZHAO,Qingzhu ZHANG,Wenxing WANG

Journal Article

Regulation of radicals by hydrogen-donor solvent in direct coal liquefaction

Journal Article

Effect of particle size on coal char----NO reaction

Xiumin JIANG, Xiangyong HUANG, Jiaxun LIU, Chaoqun ZHANG

Journal Article

Probing the catalytic activity of M-N

Fan Ge, Qingan Qiao, Xin Chen, You Wu

Journal Article

The interaction of the structure-directing agent with the zeolite framework determines germanium distribution in SCM-15 germanosilicate

Journal Article

Comprehensive mechanism and microkinetic model-driven rational screening of 4N-modulated single-atom catalysts for selective oxidation of benzene to phenol

Journal Article