成都四川大学原子与分子物理研究所 scite author profile

Basedontherelativisticeffectivecorepotential(RECP/SDD)forPdatomandAUG鄄cc鄄pVTZbasis functionforNatom,thestructureofPdNandPdN 2 havebeenoptimizedusingB3LYPmethod,andthethermodynamic functionsforPdNandPdN 2 havebeencalculated.Thevibrationalenergy,electronicandvibrationalentropyofthe moleculesintheirsolidstatesareassumed, 驻H 苓 , 驻S 苓 and 驻G 苓 andnitrogenequilibriumpressuresofthe nitrogenatingreactionhavebeencalculatedbasedonthisapproximation.Itisdeducedthatat1.01325伊10 5 Paand 298.15耀998.15K,adsorptionofN 2 onPdsurfaceproceedsasPd(s)+N 2 =PdN 2 (s).TheformationenthalpyforPdN (s)at298.15Kis254.37kJ•mol-1 ,andtheformationenthalpyforPdN 2 (s)at298.15Kis-80.59kJ•mol-1 .The nitrogenequilibriumpressureisabout100timesofthehydrogenequilibriumpressure,soitisdifficultforPdto adsorbN 2 .

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Shock Tube Ignition Delay Measurements of Decalin/Air Mixtures at High Temperatures

He¹,

四川大学原子与分子物理研究所²,

Li³

et al. 2015

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Concentration Distribution of Polymer Solution Confined in a Capillary

Shan¹,

四川大学原子与分子物理研究所²,

中国工程物理研究院激光聚变研究中心³

et al. 2007

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