Single-atom catalysts(SACs)have been a research hotspot due to their high catalytic activity,selectivity,and atomic utilization rates.However,the theoretical research of SACs is relatively fragmented,which restricts f...Single-atom catalysts(SACs)have been a research hotspot due to their high catalytic activity,selectivity,and atomic utilization rates.However,the theoretical research of SACs is relatively fragmented,which restricts further understanding of SAC stability and activity.To address this issue,we report our analysis of the geometric structures,electronic characteristics,stabilities,catalytic activities,and descriptors of 132 graphene-based singleatom catalysts(M/GS)obtained from density functional theory calculations.Based on the calculated formation and binding energies,a stability map of M/GS was established to guide catalyst synthesis.The effects of metal atoms and support on the charge of metal atoms are discussed.The catalytic activities of M/GS in both nitrogen and oxygen reduction reactions are predicted based on the calculated magnetic moment and the adsorption energy.Combined with the electronegativity and d-band center,a two-dimensional descriptor is proposed to predict the O adsorption energy on M/GS.More importantly,this theoretical study provides predictive guidance for the preparation and rational design of highly stable and active single-atom catalysts using nitrogen doping on graphene.展开更多
Headache is one of the commonest complaints that doctors need to address in clinical settings.The genetic mechanisms of different types of headache are not well understood while it has been suggested that self-reporte...Headache is one of the commonest complaints that doctors need to address in clinical settings.The genetic mechanisms of different types of headache are not well understood while it has been suggested that self-reported headache and self-reported migraine were genetically correlated.In this study,we performed a meta-analysis of genome-wide association studies(GWAS)on the self-reported headache phenotype from the UK Biobank and the self-reported migraine phenotype from the 23andMe using the Unified Score-based Association Test(metaUSAT)software for genetically correlated phenotypes(N=397,385).We identified 38 loci for headaches,of which 34 loci have been reported before and four loci were newly suggested.The LDL receptor related protein 1(LRP1)-Signal Transducer and Activator of Transcription 6(STAT6)-Short chain Dehydrogenase/Reductase family 9C member 7(SDR9C7)region in chromosome 12 was the most significantly associated locus with a leading p value of 1.24×10^(-62)of rs11172113.The One Cut homeobox 2(ONECUT2)gene locus in chromosome 18 was the strongest signal among the four new loci with a p value of 1.29×10^(-9)of rs673939.Our study demonstrated that the genetically correlated phenotypes of self-reported headache and self-reported migraine can be meta-analysed together in theory and in practice to boost study power to identify more variants for headaches.This study has paved way for a large GWAS meta-analysis involving cohorts of different while genetically correlated headache phenotypes.展开更多
基金the National Natural Science Foundation of China(No.91545122)Beijing Natural Science Foundation(2182066)+1 种基金Natural Science Foundation of Hebei Province of China(B2018502067)the Fundamental Research Funds for the Central Universities(2017XS121).
文摘Single-atom catalysts(SACs)have been a research hotspot due to their high catalytic activity,selectivity,and atomic utilization rates.However,the theoretical research of SACs is relatively fragmented,which restricts further understanding of SAC stability and activity.To address this issue,we report our analysis of the geometric structures,electronic characteristics,stabilities,catalytic activities,and descriptors of 132 graphene-based singleatom catalysts(M/GS)obtained from density functional theory calculations.Based on the calculated formation and binding energies,a stability map of M/GS was established to guide catalyst synthesis.The effects of metal atoms and support on the charge of metal atoms are discussed.The catalytic activities of M/GS in both nitrogen and oxygen reduction reactions are predicted based on the calculated magnetic moment and the adsorption energy.Combined with the electronegativity and d-band center,a two-dimensional descriptor is proposed to predict the O adsorption energy on M/GS.More importantly,this theoretical study provides predictive guidance for the preparation and rational design of highly stable and active single-atom catalysts using nitrogen doping on graphene.
基金Funding This study was mainly funded by the Wellcome Trust Strategic Award“Stratifying Resilience and Depression Longitudinally”(STRADL)with Reference Number 104036/Z/14/Z.
文摘Headache is one of the commonest complaints that doctors need to address in clinical settings.The genetic mechanisms of different types of headache are not well understood while it has been suggested that self-reported headache and self-reported migraine were genetically correlated.In this study,we performed a meta-analysis of genome-wide association studies(GWAS)on the self-reported headache phenotype from the UK Biobank and the self-reported migraine phenotype from the 23andMe using the Unified Score-based Association Test(metaUSAT)software for genetically correlated phenotypes(N=397,385).We identified 38 loci for headaches,of which 34 loci have been reported before and four loci were newly suggested.The LDL receptor related protein 1(LRP1)-Signal Transducer and Activator of Transcription 6(STAT6)-Short chain Dehydrogenase/Reductase family 9C member 7(SDR9C7)region in chromosome 12 was the most significantly associated locus with a leading p value of 1.24×10^(-62)of rs11172113.The One Cut homeobox 2(ONECUT2)gene locus in chromosome 18 was the strongest signal among the four new loci with a p value of 1.29×10^(-9)of rs673939.Our study demonstrated that the genetically correlated phenotypes of self-reported headache and self-reported migraine can be meta-analysed together in theory and in practice to boost study power to identify more variants for headaches.This study has paved way for a large GWAS meta-analysis involving cohorts of different while genetically correlated headache phenotypes.