关于单层1T-MoS_2吸附元素汞的密度泛函理论研究（英文）

目的:探索1T-MoS_2(多型结构的二硫化钼)的除汞机制。方法:1.采用密度泛函理论(DFT)分析Hg~0在1T-MoS_2单层上的吸附机理。2.考察1T-MoS_2的不同吸附位置。3.对不同的吸附构型,研究电子吸附前后的变化,从而进一步了解吸附过程。结论:1.化学吸附是Hg原子与1T-MoS_2单层吸附的主导因素。同时,在所有可能的吸附位置中,T_(Mo)(在钼原子上方)的位置是最强烈的吸附构型。2.汞(Hg)原子在1T-MoS_2单层上的吸附受邻近的硫(S)和钼(Mo)原子的影响。3.吸附的汞(Hg)原子在1T-MoS_2的TMo位置上会被氧化,其吸附能为-1.091 eV。4.从局部态密度(PDOS)分析来看,Hg原子和1T-MoS_2表面之间的相互作用是由汞(Hg)原子的d轨道与硫(S)原子的s轨道及钼(Mo)原子的p轨道和d轨道重叠所致。     

The Deep-Time Digital Earth program: data-driven discovery in geosciences

Current barriers hindering data-driven discoveries in deep-time Earth (DE) include: substantial volumes of DE data are not digitized; many DE databases do not adhere to FAIR (findable, accessible, interoperable and reusable) principles; we lack a systematic knowledge graph for DE; existing DE databases are geographically heterogeneous; a significant fraction of DE data is not in open-access formats; tailored tools are needed. These challenges motivate the Deep-Time Digital Earth (DDE) program initiated by the International Union of Geological Sciences and developed in cooperation with national geological surveys, professional associations, academic institutions and scientists around the world. DDE’s mission is to build on previous research to develop a systematic DE knowledge graph, a FAIR data infrastructure that links existing databases and makes dark data visible, and tailored tools for DE data, which are universally accessible. DDE aims to harmonize DE data, share global geoscience knowledge and facilitate data-driven discovery in the understanding of Earth''s evolution.     

Social axioms and achievement across cultures: The influence of reward for application and fate control

The present research examined the relationships between two social axiom dimensions, reward for application and fate control, with various achievement-related indexes across a wide range of cultures. Results showed that there was no relationship between reward for application and academic achievement or economic competitiveness, but reward for application was positively related to effort exertion and favorable attitudinal reactions to striving. In contrast, fate control was positively related to academic achievement and economic competitiveness, but not to effort exertion and attitudes toward striving. A number of speculations are provided to account for these intriguing findings.     

Strategy selection for cognitive skill acquisition depends on task demands and working memory capacity

The involvement of working memory capacity (WMC) in ruled-based cognitive skill acquisition is well-established, but the duration of its involvement and its role in learning strategy selection are less certain. Participants (N = 610) learned four logic rules, their corresponding symbols, or logic gates, and the appropriate input–output combinations in three-gate circuit patterns. Participants practiced 120 repetitions of each rule (480 total gates) over the course of 10 training blocks. Memory load varied between subjects. The confluence of task demands and individual differences in WMC (N = 518) dramatically affected speed–accuracy tradeoffs and strategic use of a computerized help function. Cluster analysis revealed five distinct groups of participants based on the combination of response accuracy, latency, and help use. Some groups with moderate to high mean WMC acquired the task with predictable performance patterns. Other groups, prevalently under a memory load and with low mean WMC, failed to learn or overused help.     

Patterns of Home‐ and Classroom‐based Toy Play of Preschoolers With and Without Intellectual Disabilities

Children with and without intellectual disabilities were observed playing with toys during both home‐based independent play and classroom‐based freeplay situations. Categorical and sequential play was analysed for within‐ and between‐group patterns. Within‐group patterns during classroom freeplay were similar for both groups. There were no significant differences among home‐based categorical play variables for children with intellectual disabilities; however, children without intellectual disabilities engaged in significantly more constructive play than other home‐based categorical play types. Between‐group analyses of home–classroom difference scores revealed greater variability in play for children with intellectual disabilities than children without intellectual disabilities. The analyses presented complement and extend extant work on contextually‐based variation of children’s toy play supporting a more positive ability profile for children with intellectual disabilities than that engendered by classroom‐based observations. Results have implications for (a) perceptions of and attitudes toward children with intellectual disabilities held by stakeholders, and (b) how intervention targets are determined.     

On spirituality and education

It is a mistake to ignore the scientific study of spirituality. Research examining the structure and function of concepts such as “spirit” and “spirituality” is likely to reveal new insights into the relationship between a functional spirituality and other thinking skills, including creativity. The study of spirituality should not stand alone as a discrete, somewhat eccentric, focus of enquiry. There should, instead, be an effort at synthesis with mainstream psychological science and basic and applied research in the field of education. There should be some effort made to examine the functional significance of a functional spirituality. Educational researchers should feel free to consider spirituality as a focus for dialogue and exchange with colleagues and students alike. The students in my class, and some of my colleagues, may have at first recoiled slightly when I began asking them for their thoughts on spirituality, but the dialogue has been truly stimulating, interesting, and enlightening.