莱布尼茨论“最完美国家的道德世界”——从《形而上学序论》到《单子论》

受欧洲启蒙运动的影响,近代德国的文化精神结构呈现祛魅化态势,启示神学式微,理性神学兴起。在理性神学语境下,莱布尼茨最完美国家的道德世界即是在"神学信仰"与"哲学理性"的双重向度上建构的。同时,"预定和谐"体系是莱布尼茨道德哲学建构的理论基石。在《形而上学序论》中,莱布尼茨最早提出了"道德世界"概念,建构了"道德世界"的"草图"。随着"实体论"向"单子论"过渡,在《单子论》中,莱布尼茨细致地描画了单子与上帝单子之间的道德关系,与此同时,在单子精神自由状态基础上,他建构了一个理想的"道德世界"图景。

从单子特性看莱布尼茨对知识主体的探究

从莱布尼茨的《人类理智新论》和《单子论》中梳理其认识论思想,尤其是他对认识主体的看法。莱布尼茨把一种精神客体———单子作为认识的主体,意在说明和强调认识主体的能动性和认识的辨证发展性质,但这种唯心主义的解决方式必然引申出天赋观念而最终走向先验论。尽管如此,莱布尼茨对认识主体的探究对于德国古典哲学发生了积极影响,对于我们今天面临的一些现实问题也不无启发意义。

Single-atom catalysts based on polarization switching of ferroelectric In_(2)Se_(3) for N_(2) reduction

The polarization switching plays a crucial role in controlling the final products in the catalytic pro-cess.The effect of polarization orientation on nitrogen reduction was investigated by anchoring transition metal atoms to form active centers on ferroelectric material In_(2)Se_(3).During the polariza-tion switching process,the difference in surface electrostatic potential leads to a redistribution of electronic states.This affects the interaction strength between the adsorbed small molecules and the catalyst substrate,thereby altering the reaction barrier.In addition,the surface states must be considered to prevent the adsorption of other small molecules(such as *O,*OH,and *H).Further-more,the V@↓-In_(2)Se_(3) possesses excellent catalytic properties,high electrochemical and thermody-namic stability,which facilitates the catalytic process.Machine learning also helps us further ex-plore the underlying mechanisms.The systematic investigation provides novel insights into the design and application of two-dimensional switchable ferroelectric catalysts for various chemical processes.

A universal thermodynamic model of calculating mass action concentrations for structural units or ion couples in aqueous solutions and its applications in binary and ternary aqueous solutions

A universal thermodynamic model of calculating mass action concentrations for structural units or ion couples in ternary and binary strong electrolyte aqueous solution was developed based on the ion and molecule coexistence theory and verified in four kinds of binary aqueous solutions and two kinds of ternary aqueous solutions. The calculated mass action concentrations of structural units or ion couples in four binary aqueous solutions and two ternary solutions at 298.15 K have good agreement with the reported activity data from literatures after shifting the standard state and concentration unit. Therefore, the calculated mass action concentrations of structural units or ion couples from the developed universal thermodynamic model for ternary and binary aqueous solutions can be applied to predict reaction ability of components in ternary and binary strong electrolyte aqueous solutions. It is also proved that the assumptions applied in the developed thermodynamic model are correct and reasonable, i.e., strong electrolyte aqueous solution is composed of cations and anions as simple ions, H2O as simple molecule and other hydrous salt compounds as complex molecules. The calculated mass action concentrations of structural units or ion couples in ternary and binary strong electrolyte aqueous solutions strictly follow the mass action law.

A Model of a Single Electron Transistor of Metallic Tunneling Junctions and Its Validation

Based on the orthodox theory,a model of a single electron transistor （SET） of metallic tunneling junctions is built using the master equation method. Several parameters of the device, such as capacitance, resistance and temperature,are input into the model and thus the I-V curves are attained. These curves are consistent with those from other experiments; therefore, the model is verified. However, there still exists a difference between simulated results and experimental results,mainly comes from the stationary case of the master equation. In other words, precision of simulated results would be increased if the transient case of the master equation is considered. Moreover, the current increases exponentially at higher drain voltages, which is due to the fact that the barrier suppression is caused by the image charge potential.

Single Pt Atoms Supported on Oxidized Graphene as a Promising Catalyst for Hydrolysis of Ammonia Borane

Based on density functional theory calculations,the full hydrolysis of per NH3BH3 molecule to produce three hydrogen molecules on single Pt atoms supported on oxidized graphene(Pt1/Gr-O)is investigated.It is suggested that the first hydrogen molecule is produced by the combination of two hydrogen atoms from two successive B-H bonds breaking.Then one H2O molecule attacks the left*BHNH3 group(*represents adsorbed state)to form*BH(H2O)NH3 and the elongated O-H bond is easily broken to produce*BH(OH)NH3.The second H2O molecule attacks*BH(OH)NH3 to form*BH(OH)(H2O)NH3 and the breaking of O-H bond pointing to the plane of Pt1/Gr-O results in the desorption of BH(OH)2NH3.The second hydrogen molecule is produced from two hydrogen atoms coming from two H2O molecules and Pt1/Gr-O is recovered after the releasing of hydrogen molecule.The third hydrogen molecule is generated by the further hydrolysis of BH(OH)2NH3 in water solution.The rate-limiting step of the whole process is the combination of one H2O molecule and*BHNH3 with an energy barrier of 16.1 kcal/mol.Thus,Pt1/Gr-O is suggested to be a promising catalyst for hydrolysis of NH3BH3 at room temperature.

Multi sites vs single site for catalytic combustion of methane over Co3O4(110):A first-principles kinetic Monte Carlo study

Single-atom catalysts have been applied in many processes recently.The difference of their kinetic behavior compared to the traditional heterogeneous catalysts has not been extensively discussed yet.Herein a complete catalytic cycle of CH4 combustion assuming to be confined at isolated single sites of the Co3O4(110)surface is computationally compared with that on multi sites.The macroscopic kinetic behaviors of CH4 combustion on Co3O4(110)is systematically and quantitatively compared between those on the single site and multi sites utilizing kinetic Monte Carlo simulations upon the energetic information from the PBE+U calculation and statistic mechanics.The key factors governing the kinetics of CH4 combustion are disclosed for both the catalytic cycles respectively following the single-site and multi-site mechanisms.It is found that cooperation of multi active sites can promote the activity of complete CH4 combustions substantially in comparison to separated single-site catalyst whereas the confinement of active sites could regulate the selectivity of CH4 oxidation.The quantitative understanding of catalytic mechanism paves the way to improve the activity and selectivity for CH4 oxidation.

Quantum Teleportation of Tripartite Arbitrary State via W State

A scheme of teleportation of a tripartite state via W state is suggested. The W state serves as quantum channels. Standard Bell-state measurements and Von Neumann measurements are performed. After the sender operates the measurements and informs the receiver her results, he can reconstruct the original state by the corresponding unitary transformation. The probability of the successful teleportation is also obtained.

Quantum Entropy of Black Hole with Internal Global Monopole

Using the generalized uncertainty relation, the new equation of state density is obtained, and then the entropy of black hole with an internal global monopole is discussed. The divergence that appears in black hole entropy calculation through original brick-wall model is overcome. The result of the direct proportion between black hole entropy and its event horizon area is drawn and given. The result shows that the black hole entropy must be the entropy of quantum state near the event horizon.

On the mechanism of H2 activation over single-atom catalyst: An understanding of Pt1/WOx in the hydrogenolysis reaction

Owing to the atomic dispersion of active sites via electronic interaction with supports,single-atom catalysts(SACs)grant maximum utilization of metals with unique activity and/or selectivity in various catalytic processes.However,the stability of single atoms under oxygen-poor conditions,and the mechanism of hydrogen activation on SACs remain elusive.Here,through a combination of theoretical calculation and experiments,the stabilization of metal single atoms on tungsten oxide and its catalytic properties in H2 activation are investigated.Our calculation results indicate that the oxygen defects on the WO3(001)surface play a vital role in the stabilization of single metal atoms through electron transfer from the oxygen vacancies to the metal atoms.In comparison with Pd and Au,Pt single atoms possess greatly enhanced stability on the WOx(001)surface and carry negative charge,facilitating the dissociation of H-2 to metal-H species(Hδ-)via homolytic cleavage of H2 similar to that occurring in metal ensembles.More importantly,the facile diffusion of Pt-H to the WOx support results in the formation of Bronsted acid sites(Hδ+),imparting bifunctionality to Pt1/WOx.The dynamic formation of Br?nsted acid sites in hydrogen atmosphere proved to be the key to chemoselective hydrogenolysis of glycerol into 1,3-propanediol,which was experimentally demonstrated on the Pt1/WOx catalyst.

Non‐noble metal single‐atom catalyst with MXene support:Fe1/Ti_(2)CO_(2) for CO oxidation

MXenes have attracted considerable attention owing to their versatile and excellent physicochemi‐cal properties.Especially,they have potential applications as robust support for single atom cata‐lysts.Here,quantum chemical studies with density functional theory are carried out to systemati‐cally investigate the geometries,stability,electronic properties of oxygen functionalized Ti_(2)C(Ti_(2)CO_(2))supported single‐atom catalysts M_(1)/Ti_(2)CO_(2)(M=Fe,Co,Ni,Cu Ru,Rh,Pd,Ag Os,Ir,Pt,Au).A new non‐noble metal SAC Fe_(1)/Ti_(2)CO_(2) has been found to show excellent catalytic performance for low‐temperature CO oxidation after screening the group 8‐11 transition metals.We find that O_(2) and CO adsorption on Fe_(1) atom of Fe_(1)/Ti_(2)CO_(2) is favorable.Accordingly,five possible mechanisms for CO oxidation on this catalyst are evaluated,including Eley‐Rideal,Langmuir‐Hinshelwood,Mars-van Krevelen,Termolecular Eley‐Rideal,and Termolecular Langmuir‐Hinshelwood(TLH)mechanisms.Based on the calculated reaction energies for different pathways,Fe_(1)/Ti_(2)CO_(2) shows excellent kinet‐ics for CO oxidation via TLH mechanism,with distinct low‐energy barrier(0.20 eV)for the rate‐determining step.These results demonstrate that Fe_(1)/Ti_(2)CO_(2) MXene is highly promising 2D materials for building robust non‐noble metal catalysts.

Electronic interaction between single Pt atom and vacancies on boron nitride nanosheets and its influence on the catalytic performance in the direct dehydrogenation of propane

The electronic metal-support interaction(EMSI)is one of most intriguing phenomena in heterogeneous catalysis.In this work,this subtle effect is clearly demonstrated by density functional theory(DFT)calculations of single Pt atom supported on vacancies in a boron nitride nanosheet.Moreover,the relation between the EMSI and the performance of Pt in propane direct dehydrogenation(PDH)is investigated in detail.The charge state and partial density of states of single Pt atom show distinct features at different anchoring positions,such as boron and nitrogen vacancies(Bvac and Nvac,respectively).Single Pt atom become positively and negatively charged on Bvac and Nvac,respectively.Therefore,the electronic structure of Pt can be adjusted by rational deposition on the support.Moreover,Pt atoms in different charge states have been shown to have different catalytic abilities in PDH.The DFT calculations reveal that Pt atoms on Bvac(Pt-Bvac)have much higher reactivity towards reactant/product adsorption and C–H bond activation than Pt supported on Nvac(Pt-Nvac),with larger adsorption energy and lower barrier along the reaction pathway.However,the high reactivity of Pt-Bvac also hinders propene desorption,which could lead to unwanted deep dehydrogenation.Therefore,the results obtained herein suggest that a balanced reactivity for C–H activation in propane and propene desorption is required to achieve optimum yields.Based on this descriptor,a single Pt atom on a nitrogen vacancy is considered an effective catalyst for PDH.Furthermore,the deep dehydrogenation of the formed propene is significantly suppressed,owing to the large barrier on Pt-Nvac.The current work demonstrates that the catalytic properties of supported single Pt atoms can be tuned by rationally depositing them on a boron nitride nanosheet and highlights the great potential of single-atom catalysis in the PDH reaction.

Coherent States and a Path Integral for the Relativistic Linear Singular Oscillator

The SU（1,1） coherent states for a relativistic model of the linear singular oscillator are considered. The corresponding partition function is evaluated. The path integral for the transition amplitude between SU（1,1） coherent states is given. Classical equations of the motion in the generalized curved phase space are obtained. It is shown that the use of quasiclassical Bohr Sommerfeld quantization rule yields the exact expression for the energy spectrum.

Acceleration Effect in the Field of Neutron Star with Electric and Magnetic Charge and Magnetic Moment

The expression of acceleration in the external gravitational field of neutron star with electric and magnetic charge and magnetic moment is obtained. And some gravitational effects and properties of the field are discussed respectively from the contributions of the electric and magnetic charge and magnetic moment on the acceleration.

Photoionization Cross Section and Resonance Structure of Mn＋

A photoionization cross section calculation ofMn^＋ is performed in the formalism of many-body perturbation theory for photon energies ranging from 48 eV to 56 eV. We consider excitations from the 3p, 3d, and 4s subshells. The effects of the strong 3p→ 3d and 3p→ 4s transitions are included as resonant contributions to the total cross sections. Good agreement with experiment is found.

Topological Excitation in Skyrme Theory

Based on the C-mapping topological current theory and the decomposition of gauge potential theory, we investigate knotted vortex lines and monopoles in Skyrme theory and simply discuss the branch processes （splitting, merging, and intersection） during the evolution of the monopoles.

Separability of Pure States and Mixed States of the Quantum Network of Two Nodes

This article discusses the separability of the pure states and mixed states of the quantum network of two nodes by means of the criterion of no entanglement in terms of the covariance correlation tensor in quantum network theory, i.e. for a composite system consisting of two nodes. The covariance correlation tensor is equal to zero for all possible and .

Enhanced Oxygen Evolution Reaction Performance by Dynamic Adsorption of Intermediates on C_(2)N-Supported Single Atom Catalysts

The dynamic adsorption of possible intermediates on single-atom catalysts(SACs)under working condition plays a key role in the electrocatalytic performance by the oxygen evolution reaction(OER),and therefore the performance of the dynamic adsorption should be fully considered in the theoretical screening of potential SACs.Based on density functional theory calculations,the OER performance of 27 types of C_(2)N-supported single transition metal atoms(TM@C_(2)N)is systematically investigated without and with considering the dynamic adsorption of possible intermediates.Without considering dynamic adsorption,only Rh@C_(2)N and Ni@C_(2)N are screened out as good catalysts.However,by further considering the dynamic adsorption configurations of possible intermediates,more promising TM@C_(2)N SACs including Fe(Co,Ni,Ru,Rh,Ir)@C_(2)N toward the OER are screened out.The presence of the intermediates(*HO,*O)on SACs could shift their d band center toward lower energy level,which makes the interaction between the adsorbate and SACs moderate and thus enhances their OER performance.The present work is instructive for further screening and designing of efficient single-atom catalysts for the oxygen evolution reaction.

Theoretical insights into oxygen reduction reaction on Au-based single-atom alloy cluster catalysts

Developing highly active alloy catalysts that surpass the performance of platinum group metals in the oxygen reduction reaction(ORR)is critical in electrocatalysis.Gold-based single-atom alloy(AuSAA)clusters are gaining recognition as promising alternatives due to their potential for high activity.However,enhancing its activity of AuSAA clusters remains challenging due to limited insights into its actual active site in alkaline environments.Herein,we studied a variety of Au_(54)M_(1) SAA cluster catalysts and revealed the operando formed MO_(x)(OH)_(y) complex acts as the crucial active site for catalyzing the ORR under the basic solution condition.The observed volcano plot indicates that Au_(54)Co_(1),Au_(54)M_(1),and Au_(54)Ru_(1) clusters can be the optimal Au_(54)M_(1) SAA cluster catalysts for the ORR.Our findings offer new insights into the actual active sites of AuSAA cluster catalysts,which will inform rational catalyst design in experimental settings.

DFT study of CO_(2) electrochemical reduction on two-dimensional metal-based covalent organic frameworks

CO_(2) electrochemical reduction(CO_(2)ER)to high-value fuels and chemicals is a promising strategy for using CO_(2) as a carbon source.However,the large-scale application of CO_(2)ER is limited by the lack of efficient and selective electrocatalysts.By means of density functional theory(DFT)calculations,the potential of transitional metal-based covalent organic frameworks(TM-COFs,TM=Fe,Co,Ni,Cu,Zn,Ru,Rh,Pd,and Ag)as CO_(2) reduction electrocatalysts was systematically studied.The results show that the single TM atom can be firmly anchored on COFs for forming stable single-atom catalysts.The TM atom in phthalocyanine has excellent catalytic activity towards CO_(2)ER,while the pyridine N in pyrazine is the active site of the hydrogen evolution reaction(HER).Among studied candidates,Co-COF and Rh-COF are predicted to have limiting potential of-0.66/-0.11 and-0.49/-0.49 V for CO_(2)ER/HER,respectively.The present study may provide a new strategy for designing novel bifunctional catalysts.