Chemical interaction between nitrogen-doped graphene defects and a copper (111) surface: Effects on water molecule adsorption

Cardozo-Mata Victor A.; Pescador-Rojas J. A.; Hernandez-Hernandez A.; Hernandez-Hernandez L. A.; Miralrio A.; Martinez-Farias F. J.; Vallejo-Castaneda E.; Rangel E.

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Chemical interaction between nitrogen-doped graphene defects and a copper (111) surface: Effects on water molecule adsorption

机译：氮掺杂石墨烯缺陷与铜（111）表面之间的化学相互作用：对水分子吸附的影响

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The electronic properties of nitrogen-doped graphene (pyridinic, pyrrolic and graphitic defects) supported by a copper substrate and their effects on water molecule adsorption have been studied by applying density functional theory, together with the vdW-DF correction. We discovered that pyrrolic and pyridinic defects strongly interact with the copper substrate due to covalent chemical bonds between the nitrogen atoms and the underlying metal. The binding energy and charge transfer from the copper to nitrogen atoms induces a formal oxidation state in the copper [copper (I) or copper (II)], depending on the type of defect which interacts. The effects of the metallic support on pyridinic, pyrrolic and graphitic defects influence the adsorption properties of water molecules. For nitrogen-doped graphene without substrate, the interaction of the water molecule with the pyridinic or pyrrolic defects consists mostly of hydrogen bonds and once a water molecule is adsorbed into a nitrogen site, this promotes the adsorption of the next molecule. Likewise, for the sheet bound to the copper substrate, an increase in van der Waals interactions for the water molecule adsorption occurs, due to the proximity between the sheet and the substrate.

机译：通过施加密度泛函理论，通过施加密度泛函理论，研究了由铜基材支撑的氮掺杂石墨烯（吡啶，吡咯，缺陷）的电子性质及其对水分子吸附的影响，以及VDW-DF校正。我们发现由于氮原子和下面金属之间的共价化学键，吡咯和吡啶缺陷由于共价化学键而强烈地与铜基衬底相互作用。根据相互作用的缺陷类型，从铜到氮原子的结合能量和电荷转移在铜氧化铜[铜（I）或铜（II）]中诱导正式氧化状态。金属载体对吡啶，吡咯和石墨缺陷对水分子的吸附性能影响。对于没有底物的氮掺杂石墨烯，水分子与吡啶或吡咯缺陷的相互作用主要由氢键组成，并且一旦水分子被吸附到氮气部位中，就促进了下一个分子的吸附。同样地，对于与铜基板结合的片材，由于片材和基板之间的接近，发生了水分子吸附的范德华相互作用的增加。

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《Applied Surface Science》 |2020年第1期|144149.1-144149.8|共8页
作者
Cardozo-Mata Victor A.; Pescador-Rojas J. A.; Hernandez-Hernandez A.; Hernandez-Hernandez L. A.; Miralrio A.; Martinez-Farias F. J.; Vallejo-Castaneda E.; Rangel E.;
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Univ Autonoma Estado Hidalgo Escuela Super Apan Carretera Apan Calpulalpan Km 8 Col Chimalpa Apan 43920 Hgo Mexico;

Univ Autonoma Estado Hidalgo Escuela Super Apan Carretera Apan Calpulalpan Km 8 Col Chimalpa Apan 43920 Hgo Mexico;

Univ Autonoma Estado Hidalgo Escuela Super Apan Carretera Apan Calpulalpan Km 8 Col Chimalpa Apan 43920 Hgo Mexico;

Univ Autonoma Estado Hidalgo Escuela Super Apan Carretera Apan Calpulalpan Km 8 Col Chimalpa Apan 43920 Hgo Mexico;

Tecnol Monterrey Dept Bioingn & Ciencias Campus Toluca Eduardo Monroy Cardenas 2000 Toluca 50110 Mexico;

Univ Autonoma Estado Hidalgo Escuela Super Apan Carretera Apan Calpulalpan Km 8 Col Chimalpa Apan 43920 Hgo Mexico;

Univ Autonoma Estado Hidalgo Escuela Super Apan Carretera Apan Calpulalpan Km 8 Col Chimalpa Apan 43920 Hgo Mexico;

Univ Autonoma Estado Hidalgo Escuela Super Apan Carretera Apan Calpulalpan Km 8 Col Chimalpa Apan 43920 Hgo Mexico;

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正文语种 eng
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Nitrogen doped graphene; Copper surface; Water adsorption; Nitrogen defects;

机译：氮掺杂石墨烯;铜表面;水吸附;氮缺陷;

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4. Quantum Chemical Study of Water Molecule Adsorption on the Nitrogen-Doped Titania Thin Films [C] . O. Smirnova, A. Grebenyuk, O. Linnik, International Conference Nanotechnology and Nanomaterials . 2017

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5. Investigation of Al adsorption on Si(111) surface and halide/water adsorption on electrode surfaces using ab initio cluster calculations [D] . Kairys, Visvaldas 1997

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6. Synthesis of Nitrogen-Doped Graphene on Copper Nanowires for Efficient Thermal Conductivity and Stability by Using Conventional Thermal Chemical Vapor Deposition [O] . Minjeong Park, Seul-Ki Ahn, Sookhyun Hwang, 2019

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7. Cover Picture: Entropy Effects in Atom Distribution and Electrochemical Properties of AuxPt1−x/Pt(111) Surface Alloys / Substrate Registry in Disordered Layers of Large Molecules / Tuning Adsorption via Strain and Vertical Ligand Effects (ChemPhysChem 7/2 [O] . Andreas Bergbreiter, Otávio B. Alves, Harry E. Hoster, 2010

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Chemical interaction between nitrogen-doped graphene defects and a copper (111) surface: Effects on water molecule adsorption

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