Mechanistic insights into CO2 reduction on Cu/Mo-loaded two-dimensional g-C3N4(001)
Literature Information
Penghui Li, Fang Wang, Shiqian Wei, Xinyu Li
In this study, DFT-D calculations were performed to explore the role of Cu and Mo loading in the CO2 conversion mechanism on a two-dimensional g-C3N4(001) surface. The introduced transition metals, Cu and Mo, significantly changed the electron distribution and band structures of g-C3N4. Moreover, two possible mechanisms for the reduction of CO2 to CO have been discussed in detail. We found that the energy barriers of the two mechanisms were largely reduced by Cu and Mo loading, and the dominant reaction path changed on different transition metal-loaded surfaces. Cu/g-C3N4(001) prefers to directly dissociate CO2 into CO, whereas cis-COOH is the preferred product of CO2 reduction on Mo/g-C3N4(001). Considering the activation barrier and reaction route selectivity, Mo-doped g-C3N4(001) was identified as a promising candidate for CO2 conversion. It is concluded that suitable transition metal doping can efficiently reduce the energy barrier and control route selectivity along the reaction paths over the g-C3N4 surface. These findings could provide a helpful understanding of the CO2 reduction mechanisms and aid in the molecular design of novel g-C3N4 catalysts for CO2 conversion.
Related Literature
Synthesis and properties of helically-folded poly(arylenediethynylene)s
Michihisa Toya
DOI: 10.1039/D1PY00144B
Understanding and controlling the glass transition of HTPB oligomers
Eleftheria Dossi, Jacob Earnshaw, Laurence Ellison, Gabriella Rabello dos Santos, Hamish Cavaye, Douglas J. Cleaver
DOI: 10.1039/D1PY00233C
Purpurin derivatives as visible-light photosensitizers for 3D printing and valuable biological applications
Pauline Sautrot-Ba, Vlasta Brezová, Jean-Pierre Malval, Annalisa Chiappone, Louise Breloy, Samir Abbad-Andaloussi, Davy-Louis Versace
DOI: 10.1039/D1PY00126D
The synthesis of thermoresponsive POSS-based eight-arm star poly(N-isopropylacrylamide): A comparison between Z-RAFT and R-RAFT strategies
Bo Pang, Rui Liu, Guang Han, Wei Wang
DOI: 10.1039/D1PY00087J
IrAAC-based construction of dual sequence-defined polytriazoles
Xiaojun Wang, Xueyan Zhang, Yong Wang, Shengtao Ding
DOI: 10.1039/D1PY00718A
Multicolor mechanochromism of a multinetwork elastomer that can distinguish between low and high stress
Haoxiang Wang, Lei Shen
DOI: 10.1039/D1PY00637A
High molar mass poly(ricinoleic acid) via entropy-driven ring-opening metathesis polymerization
Marc A. Hillmyer
DOI: 10.1039/D1PY00185J
Correction: Synthesis and structural characterization of bio-based bis(cyclic carbonate)s for the preparation of non-isocyanate polyurethanes
Kamila Błażek, Hynek Beneš, Zuzana Walterová, Sabina Abbrent, Arantxa Eceiza, Tamara Calvo-Correas, Janusz Datta
DOI: 10.1039/D1PY90040D
You might also like
What precautions should be taken when handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3)?
When handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3), it ...
What precautions should be taken when handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9)?
When handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9), it...
How should waste containing 2-[2-(2-Methoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (CAS: 62921-74-8) be handled?
Waste containing this compound (CAS: 62921-74-8) should be handled according to ...
How should waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate be handled?
Waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate should be collected i...
How is 5-({4-[(2S,4R)-4-Hydroxy-2-methyltetrahydro-2H-pyran-4-yl]-2-thienyl}sulfanyl)-1-methyl-1,3-dihydro-2H-indol-2-one (CAS: 166882-70-8) typically synthesized?
This compound can be synthesized using a multi-step process involving the conjug...
Are there alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid (CAS: 7312-27-8) in synthesis?
There are several alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid in syn...
How should Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84-9) be stored?
Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84...
How should waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) be handled?
Waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) should be coll...
How is Methyl 5-iodo-2-methylbenzoate (CAS: 103440-54-6) typically synthesized?
Methyl 5-iodo-2-methylbenzoate can be synthesized through the iodination of meth...
How is 5-Chloro[1,2,4]triazolo[1,5-a]pyridine (CAS: 1427399-34-5) typically synthesized?
5-Chloro[1,2,4]triazolo[1,5-a]pyridine is commonly synthesized via the condensat...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











![[4-Amino-2-(methylsulfanyl)-5-pyrimidinyl]methanol structure [4-Amino-2-(methylsulfanyl)-5-pyrimidinyl]methanol structure](https://static.chemtradehub.com/structs/588/588-36-3-fc73.webp)


