Catalytic effect of water, ammonia, formic acid, or sulfuric acid on the HCN + H2O reaction in the aqueous solution
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DOI: 10.1007/s11224-020-01618-5
Abstract: The effect of water (W), ammonia (AM), formic acid (FA), or sulfuric acid (SA) on the HCN + H2O reaction in the aqueous solution has been investigated at the CCSD(T)/6-311++G(2df,2pd), PCM (water)//M06-2X/6-311++G(d,p) + 0.967 × ZPE levels of theory.… read more here.
Keywords: h2o reaction; acid; hcn h2o; water ... See more keywords
Effect of water and ammonia on the HO + NH3 → NH2 + H2O reaction in troposphere: Competition between single and double hydrogen atom transfer pathways
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DOI: 10.1016/j.comptc.2020.112747
Abstract: Abstract A comprehensive investigation of the roles of H2O and NH3 on the HO + NH3 → NH2 + H2O reaction in the troposphere has been carried out by CCSD(T)-F12a/cc-pVDZ-F12//M06-2X/6–311+G(2d,2p) method, and the canonical variational transition state theory with small curvature… read more here.
Keywords: h2o reaction; hydrogen atom; nh3 nh2; reaction troposphere ... See more keywords
Effect of (H2O)n (n = 1–3) clusters on H2O2 + HO → HO2 + H2O reaction in tropospheric conditions: competition between one-step and stepwise routes
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DOI: 10.1080/00268976.2018.1524939
Abstract: ABSTRACT Effects of (H2O)n (n = 1–3) on the H2O2 + HO → HO2 + H2O reaction have been investigated by the reactions of H2O2L(H2O)n (n = 1–3) + HO and H2O2 + HOL(H2O)n (n = 1–3) at the CCSD(T)/CBS//M06-2X/aug-cc-pVTZ level of theory, coupled with rate constant calculations by using canonical… read more here.
Keywords: h2o; h2o reaction; one step; effect ... See more keywords
Improved Hydrogen Generation of Al-H2O Reaction by BiOX (X = Halogen) and Influence Rule
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DOI: 10.3390/ma15228199
Abstract: In this work, three additives BiOX (BiOI, BiOBr, and BiOF) for Al-H2O reaction have been synthesized using chemical methods. SEM analysis shows that the structure of BiOF is nanoparticles, while BiOBr and BiOI have flower-like… read more here.
Keywords: reaction; halogen; h2o reaction; hydrogen generation ... See more keywords