Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

Photoreduction of CO2 into sustainable and green solar fuels is generally believed to be an appealing solution to simultaneously overcome both environmental problems and energy crisis. The low selectivity of challenging multi-electron CO2 photoreduction reactions makes it one of the holy grails in heterogeneous photocatalysis. This Review highlights the important roles of cocatalysts in selective photocatalytic CO2 reduction into solar fuels using semiconductor catalysts. A special emphasis in this review is placed on the key role, design considerations and modification strategies of cocatalysts for CO2 photoreduction. Various cocatalysts, such as the biomimetic, metal-based, metal-free, and multifunctional ones, and their selectivity for CO2 photoreduction are summarized and discussed, along with the recent advances in this area. This Review provides useful information for the design of highly selective cocatalysts for photo(electro)reduction and electroreduction of CO2 and complements the existing reviews on various semiconductor photocatalysts.

Cocatalysts for Selective Photoreduction of CO2 into Solar Fuels.

Transition metal carbides and nitrides (MXenes), a family of two-dimensional (2D) inorganic compounds, are materials composed of a few atomic layers of transition metal carbides, nitrides, or carbonitrides. Ti3C2, the first 2D layered MXene, was isolated in 2011. This material, which is a layered bulk material analogous to graphite, was derived from its 3D phase, Ti3AlC2 MAX. Since then, material scientists have either determined or predicted the stable phases of >200 different MXenes based on combinations of various transition metals such as Ti, Mo, V, Cr, and their alloys with C and N. Extensive experimental and theoretical studies have shown their exciting potential for energy conversion and electrochemical storage. To this end, we comprehensively summarize the current advances in MXene research. We begin by reviewing the structure types and morphologies and their fabrication routes. The review then discusses the mechanical, electrical, optical, and electrochemical properties of MXenes. The focus then turns to their exciting potential in energy storage and conversion. Energy storage applications include electrodes in rechargeable lithium- and sodium-ion batteries, lithium-sulfur batteries, and supercapacitors. In terms of energy conversion, photocatalytic fuel production, such as hydrogen evolution from water splitting, and carbon dioxide reduction are presented. The potential of MXenes for the photocatalytic degradation of organic pollutants in water, such as dye waste, is also addressed, along with their promise as catalysts for ammonium synthesis from nitrogen. Finally, their application potential is summarized.

Applications of 2D MXenes in energy conversion and storage systems

Hydrogen generation from the direct splitting of water by photocatalysis is regarded as a promising and renewable solution for the energy crisis The key to realize this reaction is to find an efficient and robust photocatalyst that ideally makes use of the energy from sunlight Recently, due to the attractive properties such as appropriate band structure, ultrahigh specific surface area, and more exposed active sites, two-dimensional (2D) photocatalysts have attracted significant attention for photocatalytic water splitting This Review attempts to summarize recent progress in the fabrication and applications of 2D photocatalysts including graphene-based photocatalysts, 2D oxides, 2D chalcogenides, 2D carbon nitride, and some other emerging 2D materials for water splitting The construction strategies and characterization techniques for 2D/2D photocatalysts are summarized Particular attention has been paid to the role of 2D/2D interfaces in these 2D photocatalysts as the interfaces and heterojunctions a

Role of Interfaces in Two-Dimensional Photocatalyst for Water Splitting

The recent chemical exfoliation of layered MAX phase compounds to novel two-dimensional transition metal carbides and nitrides, the so-called MXenes, has brought a new opportunity to materials science and technology. This review highlights the computational attempts that have been made to understand the physics and chemistry of this very promising family of advanced two-dimensional materials, and to exploit their novel and exceptional properties for electronic and energy harvesting applications.

Electronic properties and applications of MXenes: a theoretical review

Identifying suitable photocatalysts for photocatalytic water splitting to produce hydrogen fuel via sunlight is an arduous task by the traditional trial-and-error method. Thanks to the progress of density functional theory, one can nowadays accelerate the process of finding candidate photocatalysts. In this work, by ab initio calculations, we investigated 48 two-dimensional (2D) transition metal carbides also referred to as MXenes to understand their photocatalytic properties. Our results highlight 2D Zr2CO2 and Hf2CO2 as the candidate single photocatalysts for possible high efficiency photocatalytic water splitting. A significant property of 2D Zr2CO2 and Hf2CO2 is that they exhibit unexpectedly high and directionally anisotropic carrier mobility, which may effectively facilitate the migration and separation of photogenerated electron–hole pairs. Meanwhile, these two MXenes also exhibit very good optical absorption performance in the wavelength ranging approximately from 300 to 500 nm. The stability of 2D Zr2CO2 and Hf2CO2 in liquid water is expected to be good based on ab initio molecular dynamics simulations. Finally, the adsorption and decomposition of water molecules on the 2D Zr2CO2 surface and the subsequent formation process of hydrogen were studied, which contributes to the unravelling of the micro-mechanism of photocatalytic hydrogen production on MXenes. Our findings will open a new way to facilitate the discovery and application of MXenes for photocatalytic water splitting.

MXene: a promising photocatalyst for water splitting

Intrinsically ferromagnetic 2D semiconductors are essential and highly sought for nanoscale spintronics, but they can only be obtained from ferromagnetic bulk crystals, while the possibility to create 2D intrinsic ferromagnets from bulk antiferromagnets remains unknown. Herein on the basis of ab initio calculations, we demonstrate this feasibility with the discovery of intrinsic ferromagnetism in an emerging class of single-layer 2D semiconductors CrOX (CrOCl and CrOBr monolayers), which show robust ferromagnetic ordering, large spin polarization, and high Curie temperature. These 2D crystals promise great dynamical and thermal stabilities as well as easy experimental fabrication from their bulk antiferromagnets. The Curie temperature of 2D CrOCl is 160 K, which exceeds the record (155 K) of the most-studied dilute magnetic GaMnAs materials, and could be further enhanced by appropriate strains. Our study offers an alternative promising way to create 2D intrinsic ferromagnets from their antiferromagnetic b...

2D Intrinsic Ferromagnets from van der Waals Antiferromagnets.

An overview of materials issues in resistive random access memory

ALKEMIE: An intelligent computational platform for accelerating materials discovery and design

Two-dimensional transition metal carbides/nitrides Mn+1Xns labeled as MXenes derived from layered transition metal carbides/nitrides referred to as MAX phases attract increasing interest due to their promising applications as Li-ion battery anodes, hybrid electro-chemical capacitors and electronic devices. To predict the possibility of forming various MXenes, it is necessary to have a full understanding of the chemical bonding and mechanical properties of MAX phases. In this work, we investigated the chemical bonding changes of MAX phases in response to tensile and shear stresses by ab initio calculations using M2AlC (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo and W) as examples. Our results show that the M2C layer is likely to separate from the Al layer during the tensile deformation, where the failure of M2AlC is characterized by an abrupt stretch of the M–Al bonds. While under shear deformation, the M2C and Al layers slip significantly relative to each other on the (0001) basal planes. It is found that the ideal strengths of M2AlC are determined by the weak coupling of the M2C and Al layers, closely related to the valence-electron concentration. Our results unravel the possibility as well as the microscopic mechanism of the fabrication of MXenes through mechanical exfoliation from MAX phases.

Linggang Zhu

Papers

MXene: a promising photocatalyst for water splitting

2D Intrinsic Ferromagnets from van der Waals Antiferromagnets.

An overview of materials issues in resistive random access memory

ALKEMIE: An intelligent computational platform for accelerating materials discovery and design

Microscopic origin of MXenes derived from layered MAX phases