Condensed Matter Physics and Catalysis

Topic Information

Dear Colleagues,

Heterogenous catalysis is critical to our survival and future sustainable development, which will play important roles in realizing carbon neutrality. Condensed matter physics attempts to understand and manipulate physical phenomena, including electronic, electrical, thermal, mechanical, magnetic, and optical properties of solids and liquids, from the fundamental physical principles of quantum and statistical mechanics. In the last few decades, we have witnessed the significant overlap between catalysis and condensed matter physics, ranging from advanced experimental characterization technology to state-of-art theoretical calculations. It is known that the d-band center theory developed by Nørskov et al., which correlates the binding strength of adsorbates with the fundamental electronic structures of solid surfaces, provides an excellent example of placing physical concepts in the language of chemistry.

The central problem of this Topic, entitled "Condensed Matter Physics and Catalysis", is related to the ways in which fundamental physical principles in view of the electronic state of catalysts determine the macroscopic catalytic performance of catalysts, including their catalytic stability, activity, and selectivity. In this Topic, researchers will have the opportunity to publish their comprehensive findings related to the recent advances in physical mechanisms for improving the catalytic performance of catalysts. We invite researchers to contribute manuscripts that detail their novel achievements in the field of catalysis, combined with in-depth physical mechanism analysis.

Dr. Dongwei Ma
Dr. Peng Lv
Topic Editor

Keywords

Participating Journals

Journal Name	Impact Factor	CiteScore	Launched Year	First Decision (median)	APC
Nanomaterials nanomaterials	5.3	7.4	2011	11.7 Days	CHF 2900	Submit
Physics physics	1.6	2.4	2019	22.2 Days	CHF 1400	Submit
Universe universe	2.9	3.6	2015	17.6 Days	CHF 2400	Submit

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Supplementary material:
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14 pages, 3478 KiB  

Open AccessArticle

Single-Atom Anchored g-C₃N₄ Monolayer as Efficient Catalysts for Nitrogen Reduction Reaction

by

Huadou Chai

,

Weiguang Chen

,

Zhen Feng

,

Yi Li

,

Mingyu Zhao

,

Jinlei Shi

,

Yanan Tang

and

Xianqi Dai

Nanomaterials 2023, 13(8), 1433; https://doi.org/10.3390/nano13081433 - 21 Apr 2023

Cited by 1 | Viewed by 1324

Abstract

Electrochemical N₂ reduction reaction (NRR) is a promising approach for NH₃ production under mild conditions. Herein, the catalytic performance of 3d transition metal (TM) atoms anchored on s-triazine-based g-C₃N₄ (TM@g-C₃N₄) in NRR is systematically [...] Read more.

Electrochemical N₂ reduction reaction (NRR) is a promising approach for NH₃ production under mild conditions. Herein, the catalytic performance of 3d transition metal (TM) atoms anchored on s-triazine-based g-C₃N₄ (TM@g-C₃N₄) in NRR is systematically investigated by density functional theory (DFT) calculations. Among these TM@g-C₃N₄ systems, the V@g-C₃N₄, Cr@g-C₃N₄, Mn@g-C₃N₄, Fe@g-C₃N₄, and Co@g-C₃N₄ monolayers have lower ΔG(*NNH) values, especially the V@g-C₃N₄ monolayer has the lowest limiting potential of −0.60 V and the corresponding limiting-potential steps are ${*}^{}{\mathrm{N}}_2+{\mathrm{H}}^{+}+{\mathrm{e}}^{-}={*}^{}\mathrm{N}\mathrm{N}\mathrm{H}$ for both alternating and distal mechanisms. For V@g-C₃N₄, the transferred charge and spin moment contributed by the anchored V atom activate N₂ molecule. The metal conductivity of V@g-C₃N₄ provides an effective guarantee for charge transfer between adsorbates and V atom during N₂ reduction reaction. After N₂ adsorption, the p-d orbital hybridization of *N₂ and V atoms can provide or receive electrons for the intermediate products, which makes the reduction process follow acceptance-donation mechanism. The results provide an important reference to design high efficiency single atom catalysts (SACs) for N₂ reduction. Full article

(This article belongs to the Topic Condensed Matter Physics and Catalysis)
(This article belongs to the Section Theory and Simulation of Nanostructures)

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