Search

Abstract Based on the experimentally reported stable and conductive two-dimensional covalent organic frameworks with copper phthalocyanine (CuPc) as building block and cyan substituted phenyl as connector (CuCOF-CN) as an electrocatalyst for CO2 reduction reaction (RR), first principle calculations were performed on CuCOF-CN and its analog with the CN being replaced by H (CuCOF). Comparatively studied on the crystal structures, electronic properties, and CO2RR performance of the two catalysts found that CuCOF has reduced crystal unit size, more positive charge on Cu and CuPc segments, smaller band gap, and lower reaction barrier for CO2 RR than CuCOF-CN. CuCOF is proposed to be good potential electrocatalyst with good environment friendliness. The substituent effect and structure-property-performance relationship would help for designing and fabricating new electrocatalysts.

Flexible materials with both in-plane and out-of-plane piezoelectric coefficients are needed in the development of advanced nanoelectromechanical systems. However, the challenge is to find flexible materials with the coexistence of in-plane and -out-of-plane piezoelectric responses, which hinders the progress of high-performance piezoelectric sensor development. In this paper, we propose the flexible XMAY2 (X = I; M = Ti, Zr; A = Al, Ga; Y = S, Se) monolayers, which belong to the group III-VI XMAY2 family, which showcase notable in-plane and out-of-plane piezoelectric coefficients. The in-plane (d11) and out-of-plane (d31) piezoelectric coefficients of the XMAY2 monolayers vary from 5.20 to 7.04 pm/V and from −0.23 to 0.48 pm/V, respectively. The large in-plane and out-plane piezoelectric responses coexist (d11 = 7.04 pm/V; d31 = 0.48 pm/V) in the IZrGaS2 monolayer, which is larger than other materials in the XMAY2 family, such as SMoSiN2 (d11 = 2.51; d31 = 0.28 pm/V). In addition, the mechanical and transport properties of XMAY2 demonstrate its impressive flexibility characteristics as well as its efficient electrical conductivity. Due to inversion symmetry breaking in both atomic structure and charge distribution of XMAY2 monolayers, the group III-VI XMAY2 family exhibits a potentially rich scope of applications in the field of piezoelectricity.

Wireless medical sensor networks (WMSNs) are playing an increasingly important role in smart healthcare applications. Since the data transmitted in WMSNs is closely related to patient's life and health, and considering the resource-constrain feature of the sensor node, constructing an authentication scheme for WMSNs is a formidable task. Recently, Soni et al. presented an elliptic curve cryptosystem based three-factor authentication scheme for WMSNs. However, we discover that their scheme suffers from serious vulnerabilities, such as sensor node capture attack, no forward secrecy, and the violation of three-factor security. To enhance the security and efficiency, we present a novel scheme using Rabin cryptosystem and chaotic maps. We use several widely-accepted security analysis methods to verify the correctness and security of our scheme. The Burrows-Abadi-Needham logic proof confirms the completeness of our scheme. The heuristic analysis indicates that our scheme is resistant to potential attacks and provides various security attributes like forward secrecy and three-factor security. Furthermore, we demonstrate that our scheme is provably secure in the random oracle model. Finally, the performance comparisons indicate that our scheme is superior to the related schemes both in security and efficiency and is more applicable to WMSNs owing to low overhead of the sensor node.

The Graphene@PtSe2 heterostructure is an excellent long-wave infrared detection material. However, the expensive cost of PtSe2 prevents its widespread use in infrared detection. In this paper, Hf was used to partially replace Pt to form Graphene@(PtSe2)n(HfSe2)4−n (n = 1, 2, and 3) bidirectional heterostructures consisting of graphene and lateral PtSe2/HfSe2 composites based on first-principles calculations. Then, the new bidirectional heterostructures were compared with heterostructures formed by graphene with pure MSe2 (M = Pt, Hf). It was found that the band gaps of the bidirectional heterostructures were between those of Graphene@PtSe2 and Graphene@HfSe2. Among these heterostructures, the Graphene@(PtSe2)3(HfSe2)1 bidirectional heterostructure has almost the same optical absorption properties in the infrared wavelength region of 1.33~40 µm as the Graphene@PtSe2 heterostructure, and it improves the absorption in the near-infrared wavelength region of 0.75~1.33 µm. Such a designment may bring the material costs down (since PtSe2 costs approximately five times more than HfSe2). This study on the designment of the bidirectional Graphene@(PtSe2)3(HfSe2)1 heterostructure also illustrates a cost-effective design method for Pt-based IR detectors.

First-passage processes on fractals are of particular importance since fractals are ubiquitous in nature, and first-passage processes are fundamental dynamic processes that have wide applications. The global mean first-passage time (GMFPT), which is the expected time for a walker (or a particle) to first reach the given target site while the probability distribution for the position of target site is uniform, is a useful indicator for the transport efficiency of the whole network. The smaller the GMFPT, the faster the mass is transported on the network. In this work, we consider the first-passage process on a class of fractal scale-free trees (FSTs), aiming at speeding up the first-passage process on the FSTs. Firstly, we analyze the global mean first-passage time (GMFPT) for unbiased random walks on the FSTs. Then we introduce proper weight, dominated by a parameter w (w > 0), to each edge of the FSTs and construct a biased random walks strategy based on these weights. Next, we analytically evaluated the GMFPT for biased random walks on the FSTs. The exact results of the GMFPT for unbiased and biased random walks on the FSTs are both obtained. Finally, we view the GMFPT as a function of parameter w and find the point where the GMFPT achieves its minimum. The exact result is obtained and a way to optimize and speed up the first-passage process on the FSTs is presented.

The oxygen evolution reaction (OER) is essential for the development of renewable energy conversion and storage technologies. Eight N-doped graphenes containing variable numbers of embedded cobalt atoms (Coxy-NG, x = 1-4, y = 1-3, where x represents the number of embedded Co atoms and y represents different configurations) were designed and their OER electrocatalytic activities were systematically studied through density functional theory calculations. The significant roles of the number of Co atoms and their configuration in their OER performance were discussed in detail. Co31-NG occupies the peak of the activity volcano plot with a low overpotential of 0.31 V, which is smaller than Co11-NG with only one Co atom and even superior to the widely used IrO2 (0.56 V). The electronic structure and electron density analysis reveal that the outstanding electrocatalytic performance is due to the orbital hybridization between Co and N atoms and the increased positive charge on in-plane Co due to the out-of-plane Co atoms/clusters. This work clarifies the important role of transition atoms and provides excellent examples for reducing the overpotential through embedding several transition metal atoms onto single-atom electrocatalysts. [ABSTRACT FROM AUTHOR]

Efficiently controlling the diffusion process is crucial in the study of diffusion problem in complex systems. In the sense of random walks with a single trap, mean trapping time (MTT) and mean diffusing time (MDT) are good measures of trapping efficiency and diffusion efficiency, respectively. They both vary with the location of the node. In this paper, we analyze the effects of node's location on trapping efficiency and diffusion efficiency of T-fractals measured by MTT and MDT. First, we provide methods to calculate the MTT for any target node and the MDT for any source node of T-fractals. The methods can also be used to calculate the mean first-passage time between any pair of nodes. Then, using the MTT and the MDT as the measure of trapping efficiency and diffusion efficiency, respectively, we compare the trapping efficiency and diffusion efficiency among all nodes of T-fractal and find the best (or worst) trapping sites and the best (or worst) diffusing sites. Our results show that the hub node of T-fractal is the best trapping site, but it is also the worst diffusing site; and that the three boundary nodes are the worst trapping sites, but they are also the best diffusing sites. Comparing the maximum of MTT and MDT with their minimums, we find that the maximum of MTT is almost 6 times of the minimum of MTT and the maximum of MDT is almost equal to the minimum for MDT. Thus, the location of target node has large effect on the trapping efficiency, but the location of source node almost has no effect on diffusion efficiency. We also simulate random walks on T-fractals, whose results are consistent with the derived results. [ABSTRACT FROM AUTHOR]

Fractal (or transfractal) features are common in real-life networks and are known to influence the dynamic processes taking place in the network itself. Here, we consider a class of scale-free deter- ministic networks, called (u, v)-flowers, whose topological properties can be controlled by tuning the parameters u and v; in particular, for u > 1, they are fractals endowed with a fractal dimension df, while for u = 1, they are transfractal endowed with a transfractal dimension ...f. In this work, we investigate dynamic processes (i.e., random walks) and topological properties (i.e., the Laplacian spectrum) and we show that, under proper conditions, the same scalings (ruled by the related dimensions) emerge for both fractal and transfractal dimensions. [ABSTRACT FROM AUTHOR]

In this paper, we consider discrete time random walks on the pseudofractal scale-free web (PSFW) and we study analytically the related first passage properties. First, we classify the nodes of the PSFW into different levels and propose a method to derive the generation function of the first passage probability from an arbitrary starting node to the absorbing domain, which is located at one or more nodes of low-level (i.e., nodes with large degree). Then, we calculate exactly the first passage probability, the survival probability, the mean, and the variance of first passage time by using the generating functions as a tool. Finally, for some illustrative examples corresponding to given choices of starting node and absorbing domain, we derive exact and explicit results for such first passage properties. The method we propose can as well address the cases where the absorbing domain is located at one or more nodes of high-level on the PSFW, and it can also be used to calculate the first passage properties on other networks with self-similar structure, such as (u, v) flowers and recursive scale-free trees. [ABSTRACT FROM AUTHOR]

We consider two random walkers embedded in a finite, two-dimension comb and we study the mean first-encounter time (MFET) evidencing (mainly numerically) different scalings with the linear size of the underlying network according to the initial position of the walkers. If one of the two players is not allowed to move, then the first-encounter problem can be recast into a first-passage problem (MFPT) for which we also obtain exact results for different initial configurations. By comparing MFET and MFPT, we are able to figure out possible search strategies and, in particular, we show that letting one player be fixed can be convenient to speed up the search as long as we can finely control the initial setting, while, for a random setting, on average, letting one player rest would slow down the search. [ABSTRACT FROM AUTHOR]