Two-dimensional (2D) nanomaterials have attracted a large amount of attention regarding gas sensing applications, because of their high surface-to-volume ratio and unique chemical or physical gas adsorption capabilities. As an important research method, theoretical calculations have been massively applied in predicting the potentially excellent gas sensing properties of these 2D nanomaterials. In this review, we discuss the contributions of theoretical calculations in the study of the gas sensing properties of 2D nanomaterials. Firstly, we elaborate on the gas sensing mechanisms of 2D layered nanomaterials, such as the traditional charge transfer mechanism, and a standard for distinguishing between physical and chemical adsorption, from the perspective of theoretical calculations. Then, we describe how to conduct a theoretical analysis to explain or predict the gas sensing properties of 2D nanomaterials. Thirdly, we discuss three important methods that have been applied in order to improve the gas sensing properties, that is, defect functionalization (vacancy, edge, grain boundary, and doping), heterojunctions, and electric fields. Among these strategies, theoretical calculations play a very important role in explaining the mechanisms underlying the enhanced gas sensing properties. Finally, we summarize both the advantages and limitations of the theoretical calculations, and present perspectives for further research on the 2D nanomaterials-based gas sensors.

https://www.mdpi.com/2079-4991/8/10/851/pdf

Two-Dimensional Nanomaterials for Gas Sensing Applications: The Role of Theoretical Calculations

In recent years, emerging two-dimensional (2D) platinum diselenide (PtSe2) has quickly attracted the attention of the research community due to its novel physical and chemical properties. For the past few years, increasing research achievements on 2D PtSe2 have been reported toward the fundamental science and various potential applications of PtSe2. In this review, the properties and structure characteristics of 2D PtSe2 are discussed at first. Then, the recent advances in synthesis of PtSe2 as well as their applications are reviewed. At last, potential perspectives in exploring the application of 2D PtSe2 are reviewed.

/pdf/two-dimensional-platinum-diselenide-synthesis-emerging-2xxb3jokd8.pdf

Two-Dimensional Platinum Diselenide: Synthesis, Emerging Applications, and Future Challenges

Since the first experimental discovery of graphene 16 years ago, many other 2D layered nanomaterials have been reported. However, the majority of 2D nanostructures suffer from relatively complicated fabrication processes that have bottlenecked their development and their uptake by industry for practical applications. Here, the recent progress in sensing, photonic, and (opto-)electronic applications of PtSe2 , a 2D layered material that is likely to be used in industries benefiting from its high air-stability and semiconductor-technology-compatible fabrication methods, is reviewed. The advantages and disadvantages of a range of synthesis methods for PtSe2 are initially compared, followed by a discussion of its outstanding properties, and industrial and commercial advantages. Research focused on the broadband nonlinear photonic properties of PtSe2 , as well as reports of its use as a saturable absorber in ultrafast lasers, are then reviewed. Additionally, the advances that have been achieved in a range of PtSe2 -based field-effect transistors, photodetectors, and sensors are summarized. Finally, a conclusion on these results along with the outlook for the future is presented.

Layered PtSe 2 for Sensing, Photonic, and (Opto-)Electronic Applications

As an important part of carbon neutralization, carbon dioxide electroreduction reaction (CO2RR) can convert CO2 into high value-added chemicals and fuels to realize the recycling of carbon resources and solve the problem of environmental pollution. Therefore, exploring the element species and surface structure of the catalyst plays a central role in improving the performance of the catalyst, enhancing the CO2 conversion efficiency and forming C1 and C2+ products. Here, we summarize the recent progress in the selective regulation of CO2RR reaction products by different elements. In particular, we emphasize the structure-property relationship of CO2RR by the microenvironment of metal center and substrate, heteroatom doping, hydrogen bond network of metal-free polymer, and construction of heterogeneous catalytic system. At the same time, the recent advances for the identification of CO2RR active sites and mechanistic studies on the process of reducing CO2 conversion to different products are reviewed, as well as a comprehensive review to the final products. Finally, we outline the inevitable challenges faced by CO2RR and present our own recommendations aimed at contributing to CO2 resource utilization.

How to select heterogeneous CO
 2 reduction electrocatalyst

Achieving efficient conversion of carbon dioxide (CO2 ) to formic acid (HCOOH) at mild conditions is a promising means to reduce greenhouse gas emission and mitigate the energy crisis. Herein, spin-polarized density functional theory calculations with van der Waals corrections (DFT+D3) are performed to analyze the catalytic activity of seven metals (Ti, Fe, Ni, Cu, Zn, In, and Sn) anchored on a tungsten ditelluride monolayer (M@WTe2 ) and screen favorable CO2 reduction pathways. These results demonstrate that Ni single atoms strongly bind to the WTe2 monolayer and exist in isolated form due to the high diffusion barriers. Also, Ni-anchored WTe2 monolayer (Ni@WTe2 ) possesses a considerably low limiting-potential (-0.11 V vs reversible hydrogen electrode) to convert CO2 to HCOOH due to moderate OCHO adsorption energy and a suppressed competing hydrogen evolution reaction (HER). Therefore, Ni@WTe2 monolayer is a promising electrocatalytic material for the CO2 reduction reaction (CO2 RR). This study sheds light on strategies of designing single metal atom anchored WTe2 catalysts for improved CO2 RR performances.

Boosting Electrocatalytic Reduction of CO2 to HCOOH on Ni Single Atom Anchored WTe2 Monolayer.

Transition metal (TM) and nitrogen co-doped carbon (T M-N -C) materials have emerged as the promising single-atom catalyst (SAC) for the electrocatalytic CO2 reduction reaction (CO2RR), for which the coordination environment of the anchored single atom plays an important role. Inspired by this, the C3N monolayers embedded with the TM single atoms at the C C double vacancy, denoted as M-CC (M Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Mo, Ru, Rh, Pd, Ag, Os, Ir, Pt, and Au), have been evaluated for CO2RR by using the first-principles calculation. We find that the M-CC SACs are of high stability and metallic conductivity, beneficial for the electron transport during the electrocatalytic process. More importantly, all M-CC have high selectivity toward CO2RR versus the hydrogen evolution reaction. Especially, Cu-, Co-, Fe-, and Mn-CC have acceptable or ultra-low limiting potentials of −0.68, −0.48, −0.83, and −0.24 V to produce HCOOH, CH2O, CH3OH, and CH4, respectively. The catalytic activities of M-CC are correlated with the adsorption strength of the key intermediates, further rationalized by the bonding/antibonding population analysis. Our work proposes a new material platform to realize TM-C-N SACs for efficiently electrocatalytic CO2RR, which could provide useful insights into the design of such catalysts.

CO2 electroreduction by transition metal-embedded two-dimensional C3N: A theoretical study

Based on first-principles calculations, the adsorption behaviors of H2, O2, CO, CO2, NH3, NO, and NO2 molecules on the Ge-, As- and Br-doped PtSe2 monolayers are theoretically investigated. The results indicate that it is viable for the dopant atoms to be filled into the Se vacancies under Pt-rich conditions. Ge and As act as p-type dopants, while Br acts as n-type dopant. For the adsorption of molecules, the geometrical structures, adsorption energies, charge transfers and the electronic and magnetic properties of the most stable configurations are presented and discussed. It is found that the Ge-doped PtSe2 monolayers exhibit greatly enhanced sensitivity toward O2, CO, NH3, NO and NO2 molecules and the As-doped PtSe2 monolayers are more sensitive toward O2, NH3, NO and NO2 molecules than the pristine ones. This is evident from large adsorption energies, charge transfers, and obvious changes of the electronic states due to the molecule adsorption. However, Br doping cannot enhance the sensing sensitivity of the PtSe2 monolayer. The possible reason is that when substituting for the Se atom, the doped Br with more 4p electrons and less empty orbitals are already chemically saturated by the two of the three neighboring Pt atoms, and thus lose the ability of charge exchange with the adsorbed molecules. On the contrary, the Ge and As as p-type dopants have sizable empty 4p orbitals near the Fermi level to exchange the electrons with the adsorbed molecules, and thus form strong bonds with them.

https://iopscience.iop.org/article/10.1088/2053-1591/aab4e3/pdf

First-principles study on the gas sensing property of the Ge, As, and Br doped PtSe2

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CO2 electroreduction by transition metal-embedded two-dimensional C3N: A theoretical study

First-principles study on the gas sensing property of the Ge, As, and Br doped PtSe2