DFT研究负载于ZrO2(111)上Ni簇的CO甲烷化%3a微粒尺寸的影响.pdfVIP

InsightintotheEffectofParticleSizesforNiClustersSupported onZrO2(111)DuringCOMethanation..ADFTStudy ZHICuimei1,2 ZHANGRiguang1 LINGLixia1 WANGBaojun1 Thedensityfunctionaltheory(DFT)methodhasbeenusedtorevealtheunderlyingmechanismof NiclustersupportedonZrO2(111)aswellastheactivityandselectivityofCOmethanation.CO→HCO→CH2O→ CH2→CH3→CH4ismainlyresponsibleforCH4formationonNi4-ZrO2(111),whileCH4ismainlyformedviathe pathofCO→HCO→CH→CH2→CH3→CH4onNi13-ZrO2(111).Ni4-ZrO2(111)andNi13-ZrO2(111)exhibit similaractivityforCH4formationwiththefre