A DFT study of two-dimensional P_2Si monolayer modified by single transition metal(Sc-Cu)atoms for efficient electrocatalytic CO_(2)reduction

In the present work,a stable two-dimensional(2D)P_(2)Si monolayer was predicted.The monolayer is semimetallic/metallic under the PBE/HSE06 functional and is mechanically isotropic.The stability of the P_(2)Si monolayer has been proved via cohesive energy,mechanical criteria,molecular dynamics simulation,and phonon dispersion respectively,and the monolayer possesses high carrier mobility which is three times that of Mo S_(2).On the other hand,the catalytic performance of the P_(2)Si monolayer modified with a single transition metals(M=Sc-Cu)atom for the electrochemical reduction of CO_(2)was investigated,and the monolayer can catalyze CO_(2)with three constraints:stable molecular dynamics,high migration potential of metal atoms,and suitable band gap for electrocatalyst after metal doping exhibiting excellent catalytic stabilization activity and CRR selectivity.In addition,the reduction product of V@P_(2)Si is HCOOH with an overpotential as low as 0.75 V,and the most suitable reaction path is^(*)CO_(2)→^(*)CHOO→O^(*)CHOH→^(*)+HCOOH with the final reduction product HCOOH obtained.As a whole,the above results endow the P_(2)Si monolayer to be a good 2D material holding great promises for applications in nanoelectronics and CO_(2)reduction catalysts.

New loci for refractive errors and ocular biometric parameters in young Chinese Han adults

Myopia has become a major public health issue with an increasing prevalence.There are still individuals who experience similar environmental risk factors and,yet,remain non-myopic.Thus,there might be genetic factors protecting people from myopia.Considering the opposite ocular characteristics of primary angle closure glaucoma(PACG)to myopia and possible common pathway between them,we propose that certain risk genes for PACG might act as a protective factor for myopia.In this study,2,678 young adults were genotyped for 37 targeted single nucleotide polymorphisms.Compared with emmetropia,rs1401999(allele C:OR=0.795,P=0.03;genotype in dominant model:OR=0.759,P=0.02)and rs1258267(allele A:OR=0.824,P=0.03;genotype in dominant model:OR=0.603,P=0.01)were associated with low to moderate myopia and high myopia,respectively.Genotype under recessive model of rs11024102 was correlated with myopia(OR=1.456,P=0.01),low to moderate myopia(OR=1.443,P=0.02)and high myopia(OR=1.453,P=0.02).However,these associations did not survive Bonferroni correction.Moreover,rs1401999,rs1258267,and rs11024102 showed associations with certain ocular biometric parameters in different groups.Our study suggests that ABCC5,CHAT and PLEKHA7 might be associated with refractive errors by contributing to the regulation of ocular biometry,in terms of uncorrected results and their biological functions.

Predicted a honeycomb metallic BiC and a direct semiconducting Bi_(2)C monolayer as excellent CO_(2)adsorbents

We predicted two stable two-dimensional materials of carbon and bismuth elements,namely BiC and Bi_(2)C monolayers.The stabilities of two monolayers were examined by cohesive energy,Born criteria,first-principle MD simulations and phonon spectra,respectively.By including the spin-orbit coupling effects,the BiC monolayer is a metal and the Bi_(2)C monolayer possesses a narrow direct(indirect)band gap of 0.403(0.126)eV under the HSE06(GGA-PBE)functional.For the adsorption of CO_(2)molecules,the BiC and Bi_(2)C monolayers have three stable adsorption sites C2,T3 and T4 with the adsorption energies as-0.57,-0.51 and-0.81 eV,and the activation ability on the adsorption as T4>T3>C2.These consequences make the BiC and Bi_(2)C monolayers to be promising adsorbents to capture CO_(2)gas,the Bi_(2)C monolayer to be well photovoltaics and optoelectronics material,and the BiC monolayer to be ideal battery and electronics materials,respectively.

Prediction of semiconducting SiP_(2)monolayer with negative Possion’s ratio,ultrahigh carrier mobility and CO_(2)capture ability

Using particle swarm optimization(PSO)methodology for crystal structure prediction,we predicted a novel two-dimensional(2 D)monolayer of silicide diphosphorus compound:SiP_(2),which exhibits good stability as examined via cohesive energy,mechanical criteria,molecular dynamics simulation and all positive phonon spectrum,respectively.The SiP_(2)monolayer is an indirect semiconductor with the band gap as 1.8484 eV(PBE)or 2.681 eV(HSE06),which makes it more advantageous for high-frequencyresponse optoelectronic materials.Moreover,the monolayer is a relatively hard auxetic material with negative Possion’s ratios,and also possesses a ultrahigh carrier mobility(1.069×10^(5)cm^(2)V^(-1)s^(-1))which is approximately four times the maximum value in phosphorene and comparable to the value of graphene and CP monolayers.Furthermore,the effects of strains on band structures and optical properties of SiP_(2)monolayer have been studied,as well as CO_(2)molecules can be strongly chemically adsorbed on the SiP_(2)monolayer.A semiconductor-to-metal transition for-9.5%strain ratio case and a huge optical absorption capacity on the order of 10^(6)cm^(-1)in visible region present.These theoretical findings endow SiP_(2)Monolayer to be a novel 2 D material holding great promises for applications in highperformance electronics,optoelectronics,mechanics and CO_(2)capturing material.