Tuning the catalytic activity of a single Mo atom supported on graphene for nitrogen reduction via Se atom doping
Electrochemical nitrogen (N 2 ) fixation as an effective method has realized the sustainable production of ammonia where efficient electrocatalysts for converting N 2 into NH 3 at room temperature have become a key scientific issue. Herein, we proposed that the catalytic activity of a single Mo atom...
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| Published in | Physical chemistry chemical physics : PCCP Vol. 21; no. 27; pp. 14583 - 14588 |
|---|---|
| Main Authors | , , , |
| Format | Journal Article |
| Language | English |
| Published |
England
Royal Society of Chemistry
10.07.2019
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| Subjects | |
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| Abstract | Electrochemical nitrogen (N
2
) fixation as an effective method has realized the sustainable production of ammonia where efficient electrocatalysts for converting N
2
into NH
3
at room temperature have become a key scientific issue. Herein, we proposed that the catalytic activity of a single Mo atom supported on graphene (Mo/G) for the nitrogen reduction reaction (NRR) can be tuned by non-metal heteroatom (B, N, P, S, Se
etc.
) doping. Our density functional theory (DFT) calculations revealed that the Se atom is the best doping element to tune the optimal electronic structure of the Mo atom for catalyzing the NRR among these heteroatoms, leading to the lowest potential of 0.41 V
vs.
RHE for Mo/SeG, which is much better than the current metal-based catalysts. Our work provided a new strategy to design electrocatalysts for the NRR. |
|---|---|
| AbstractList | Electrochemical nitrogen (N2) fixation as an effective method has realized the sustainable production of ammonia where efficient electrocatalysts for converting N2 into NH3 at room temperature have become a key scientific issue. Herein, we proposed that the catalytic activity of a single Mo atom supported on graphene (Mo/G) for the nitrogen reduction reaction (NRR) can be tuned by non-metal heteroatom (B, N, P, S, Se etc.) doping. Our density functional theory (DFT) calculations revealed that the Se atom is the best doping element to tune the optimal electronic structure of the Mo atom for catalyzing the NRR among these heteroatoms, leading to the lowest potential of 0.41 V vs. RHE for Mo/SeG, which is much better than the current metal-based catalysts. Our work provided a new strategy to design electrocatalysts for the NRR. Electrochemical nitrogen (N2) fixation as an effective method has realized the sustainable production of ammonia where efficient electrocatalysts for converting N2 into NH3 at room temperature have become a key scientific issue. Herein, we proposed that the catalytic activity of a single Mo atom supported on graphene (Mo/G) for the nitrogen reduction reaction (NRR) can be tuned by non-metal heteroatom (B, N, P, S, Se etc.) doping. Our density functional theory (DFT) calculations revealed that the Se atom is the best doping element to tune the optimal electronic structure of the Mo atom for catalyzing the NRR among these heteroatoms, leading to the lowest potential of 0.41 V vs. RHE for Mo/SeG, which is much better than the current metal-based catalysts. Our work provided a new strategy to design electrocatalysts for the NRR.Electrochemical nitrogen (N2) fixation as an effective method has realized the sustainable production of ammonia where efficient electrocatalysts for converting N2 into NH3 at room temperature have become a key scientific issue. Herein, we proposed that the catalytic activity of a single Mo atom supported on graphene (Mo/G) for the nitrogen reduction reaction (NRR) can be tuned by non-metal heteroatom (B, N, P, S, Se etc.) doping. Our density functional theory (DFT) calculations revealed that the Se atom is the best doping element to tune the optimal electronic structure of the Mo atom for catalyzing the NRR among these heteroatoms, leading to the lowest potential of 0.41 V vs. RHE for Mo/SeG, which is much better than the current metal-based catalysts. Our work provided a new strategy to design electrocatalysts for the NRR. Electrochemical nitrogen (N 2 ) fixation as an effective method has realized the sustainable production of ammonia where efficient electrocatalysts for converting N 2 into NH 3 at room temperature have become a key scientific issue. Herein, we proposed that the catalytic activity of a single Mo atom supported on graphene (Mo/G) for the nitrogen reduction reaction (NRR) can be tuned by non-metal heteroatom (B, N, P, S, Se etc. ) doping. Our density functional theory (DFT) calculations revealed that the Se atom is the best doping element to tune the optimal electronic structure of the Mo atom for catalyzing the NRR among these heteroatoms, leading to the lowest potential of 0.41 V vs. RHE for Mo/SeG, which is much better than the current metal-based catalysts. Our work provided a new strategy to design electrocatalysts for the NRR. |
| Author | Wen, Zi Zhou, Hong Yu Jiang, Qing Li, Jian Chen |
| Author_xml | – sequence: 1 givenname: Hong Yu surname: Zhou fullname: Zhou, Hong Yu organization: Key Laboratory of Automobile Materials, Ministry of Education, and School of Materials Science and Engineering, Jilin University, Changchun 130022, China – sequence: 2 givenname: Jian Chen surname: Li fullname: Li, Jian Chen organization: Key Laboratory of Automobile Materials, Ministry of Education, and School of Materials Science and Engineering, Jilin University, Changchun 130022, China – sequence: 3 givenname: Zi surname: Wen fullname: Wen, Zi organization: Key Laboratory of Automobile Materials, Ministry of Education, and School of Materials Science and Engineering, Jilin University, Changchun 130022, China – sequence: 4 givenname: Qing orcidid: 0000-0003-0660-596X surname: Jiang fullname: Jiang, Qing organization: Key Laboratory of Automobile Materials, Ministry of Education, and School of Materials Science and Engineering, Jilin University, Changchun 130022, China |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/31241647$$D View this record in MEDLINE/PubMed |
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| Snippet | Electrochemical nitrogen (N
2
) fixation as an effective method has realized the sustainable production of ammonia where efficient electrocatalysts for... Electrochemical nitrogen (N2) fixation as an effective method has realized the sustainable production of ammonia where efficient electrocatalysts for... |
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| SubjectTerms | Ammonia Catalysis Catalytic activity Chemical reduction Density functional theory Doping Electrocatalysts Electronic structure Graphene Nitrogen |
| Title | Tuning the catalytic activity of a single Mo atom supported on graphene for nitrogen reduction via Se atom doping |
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