Interlayer Charge Transfer Regulates Single-Atom Catalytic Activity on Electride/Graphene 2D Heterojunctions.

Single-atom catalysts with structure and activity tunability have attracted significant attention for energy and environmental applications. Herein we present a first-principles study of single-atom catalysis on two-dimensional graphene and electride heterostructures. The anion electron gas in the electride layer enables a colossal electron transfer to the graphene layer, with the degree of transfer being controllable by the selection of electride.

Effects of CO atmosphere on low-rank coal pyrolysis based on ReaxFF molecular dynamics.

Pyrolysis of low-rank coal in CO atmosphere can reduce carbon emissions while comprehensively utilizing coal resources. Based on ReaxFF molecular dynamics (ReaxFF-MD), the pyrolysis processes of low-rank coal in inert and CO atmosphere are simulated. By comparing the evolution of pyrolysis products, the influences of CO on the pyrolysis characteristic and product distribution are analyzed.

Incorporating Flexibility Effects into Metal-Organic Framework Adsorption Simulations Using Different Models.

High-throughput calculations based on molecular simulations to predict the adsorption of molecules inside metal-organic frameworks (MOFs) have become a useful complement to experimental efforts to identify promising adsorbents for chemical separations and storage. For computational convenience, all existing efforts of this kind have relied on simulations in which the MOF is approximated as rigid. In this paper, we use extensive adsorption-relaxation simulations that fully include MOF flexibility effects to explore the validity of the rigid framework approximation.

Construction of an Anion-Pillared MOF Database and the Screening of MOFs Suitable for Xe/Kr Separation.

The separation of xenon/krypton (Xe/Kr) mixtures is a challenging process. Many porous materials allow the adsorption of both Xe and Kr but only with low selectivity. Anion-pillared metal-organic frameworks (MOFs), featuring the anion groups as structural pillars, show potential in gas separations, but only a limited number of them have been synthesized.

Insights into the effect of chlorine on arsenic release during MSW incineration: An on-line analysis and kinetic study.

The effect of chlorine on arsenic (As) release dynamics during municipal solid waste (MSW) incineration in a fluidized bed was studied on the basis of an on-line analysis system. This system can continuously and quantitatively measure the concentrations of trace elements in flue gas. Chlorine addition increases obviously the concentration of arsenic in flue gas, indicating a promoting effect of chlorine on arsenic release during MSW incineration.