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Based on density functional theory (DFT), in this paper, the adsorption properties of H2S, HCN, PH3 on the FeO (100) surface were studied. Four adsorption sites: Fe-top, O-top, Hollow and Bridge sites, were considered on the FeO (100) surface. The results are as follows: the adsorption energy (=-1.02 eV) of H2S on the O-top site is smallest, suggesting that it is the most stable site on the FeO (100) surface. When HCN is absorbed on the FeO (100) surface, the stable adsorption sequence is: Hollow＞Fe-top＞Bridge＞O-top. Similar to H2S, O-top site is also the most stable adsorption site (with the adsorption energy of-1.11 eV) of PH3. When H2S is absorbed on O-top site, the charge transfer between the H2S and FeO (100) surface is largest, indicating that this adsorption configuration is the most stable. While HCN is absorbed on Hollow site on FeO (100) surface, the amount of charge transfer is largest, suggesting that the Hollow site is the most stable site. As for PH3, the adsorption site with the most charge transfer between PH3 and FeO (100) surface is the same as that for H2S. The density of states curves of H2S and PH3 move to the lower energy levels as a whole and the peak values decrease after absorbed on O-top site, this makes the adsorption structure becomes more stable. However, when HCN is adsorbed on the Hollow site, the density of state curve moves to the low region overall, and the adsorption system becomes more stable. [ABSTRACT FROM AUTHOR]

Pyrrole is selected as the N-containing model compound for the investigation of the effect of alkali metal ions(Na+,K+) on NOxformation during coal thermal utilization process.Based on conventional non-catalytic mechanism studies, the density functional theory(DFT) method and B3 LYP/6-31+G(d,p) basis set are adopted to elucidate the pyrolysis mechanism and pathways of pyrrole. The calculation results indicate that both Na+ and K+ show significant effects on the internal hydrogen transfer,ring-opening and concerted decomposition reactions, while rarely influence the internal hydrogen isomerization reaction. It is found that the alkali metal ions(Na+ and K+) can promote the formation of HCN from pyrrole through decreasing the activation energy of the rate-determining step. In addition,Na+exhibits a better catalytic activity than K+. [ABSTRACT FROM AUTHOR]

Hyperpolarization-activated cyclic nucleotide-gate cation channel is a special kind of cation channels, existing in cell membrane of autonomous cells such as nerve cells, the small intestine interstitial cells, sinoatrial node cells or heart cells. It is structure foundation that produce excessive activated positive-ion current, considering to be an important characteristic of pacemaker cells. HCN channel is not only close relationship with cell apoptosis and current conduction but also related to a variety of life activities. In recent years, it has been involved in many diseases, such as pain, epilepsy, cardiac arrhythmias, digestive system, etc. especially nervous system diseases. Here to do a simple overview. [ABSTRACT FROM AUTHOR]