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Selectivity control in alkyne semihydrogenation:Recent experimental and theoretical progress 被引量:3
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作者 Xiao-Tian Li Lin Chen +1 位作者 Cheng Shang Zhi-Pan Liu 《Chinese Journal of Catalysis》 SCIE EI CAS CSCD 2022年第8期1991-2000,共10页
Researchers have been attempting to characterize heterogeneous catalysts in situ in addition to correlating their structures with their activity and selectivity in spite of many challenges.Here,we review recent experi... Researchers have been attempting to characterize heterogeneous catalysts in situ in addition to correlating their structures with their activity and selectivity in spite of many challenges.Here,we review recent experimental and theoretical advances regarding alkyne selective hydrogenation by Pd‐based catalysts,which are an important petrochemical reaction.The catalytic selectivity for the reaction of alkynes to alkenes is influenced by the composition and structure of the catalysts.Recent progress achieved through experimental studies and atomic simulations has provided useful insights into the origins of the selectivity.The important role of the subsurface species(H and C)was revealed by monitoring the catalyst surface and the related catalytic performance.The atomic structures of the Pd catalytic centers and their relationship with selectivity were established through atomic simulations.The combined knowledge gained from experimental and theoretical studies provides a fundamental understanding of catalytic mechanisms and reveals a path toward improved catalyst design. 展开更多
关键词 Alkyne semihydrogenation Catalytic selectivity Surface science Machine learning Neural network potential
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Recent Implementations in LASP 3.0:Global Neural Network Potential with Multiple Elements and Better Long-Range Description 被引量:1
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作者 Pei-lin Kang Cheng Shang Zhi-pan Liu 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2021年第5期583-590,I0003,共9页
LASP(large-scale atomistic simulation with neural network potential)software developed by our group since 2018 is a powerful platform(www.lasphub.com)for performing atomic simulation of complex materials.The software ... LASP(large-scale atomistic simulation with neural network potential)software developed by our group since 2018 is a powerful platform(www.lasphub.com)for performing atomic simulation of complex materials.The software integrates the neural network(NN)potential technique with the global potential energy surface exploration method,and thus can be utilized widely for structure prediction and reaction mechanism exploration.Here we introduce our recent update on the LASP program version 3.0,focusing on the new functionalities including the advanced neuralnetwork training based on the multi-network framework,the newly-introduced S^(7) and S^(8) power type structure descriptor(PTSD).These new functionalities are designed to further improve the accuracy of potentials and accelerate the neural network training for multipleelement systems.Taking Cu-C-H-O neural network potential and a heterogeneous catalytic model as the example,we show that these new functionalities can accelerate the training of multi-element neural network potential by using the existing single-network potential as the input.The obtained double-network potential Cu CHO is robust in simulation and the introduction of S^(7) and S^(8) PTSDs can reduce the root-mean-square errors of energy by a factor of two. 展开更多
关键词 Large-scale atomistic simulation with neural network potential Machine learning Neural network Structure descriptor Simulation software
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固液界面光催化裂解水的理论进展 被引量:2
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作者 李晔飞 刘智攀 《化学进展》 SCIE CAS CSCD 北大核心 2012年第6期957-963,共7页
二氧化钛纳米颗粒作为一种光催化剂,目前已经得到了广泛的应用,但是对于光催化反应的理解,尤其是在原子水平上,还明显不足,如TiO2纳米颗粒的几何结构与光催化反应活性的构效关系。本文主要介绍了我们课题组在TiO2裂解水的一些理论研究... 二氧化钛纳米颗粒作为一种光催化剂,目前已经得到了广泛的应用,但是对于光催化反应的理解,尤其是在原子水平上,还明显不足,如TiO2纳米颗粒的几何结构与光催化反应活性的构效关系。本文主要介绍了我们课题组在TiO2裂解水的一些理论研究进展。通过周期性密度泛函以及周期性连续介质模型的理论计算,我们研究了水析氧反应(OER)的机理,得出了反应的决速步骤是失去第一个质子的过程,同时研究了不同纳米颗粒对该决速步骤的影响。研究指出,TiO2纳米颗粒的热力学平衡构型在1—30nm内会受到其颗粒尺寸的显著影响;尖的TiO2纳米颗粒比扁的颗粒具有更高的OER反应活性。综合以上两个因素,最终导致了光催化反应的形态依赖性。 展开更多
关键词 光催化 二氧化钛 形貌
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新一代密度泛函方法XYG3 被引量:5
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作者 张颖 徐昕 《化学进展》 SCIE CAS CSCD 北大核心 2012年第6期1023-1037,共15页
大量的应用研究测试表明,以B3LYP为代表的传统密度泛函方法在反应能垒以及非键相互作用等重要性质的预测上存在困难,并且预测精度随研究体系的增大而不断变差。开发越来越精确的交换相关泛函是现代密度泛函理论发展的主线。近年来,引入... 大量的应用研究测试表明,以B3LYP为代表的传统密度泛函方法在反应能垒以及非键相互作用等重要性质的预测上存在困难,并且预测精度随研究体系的增大而不断变差。开发越来越精确的交换相关泛函是现代密度泛函理论发展的主线。近年来,引入未占轨道信息的新一代双杂化密度泛函方法的研究受到越来越多的关注。本篇综述回顾了这一领域已取得的一些进展;推导了双杂化泛函方法在Kohn-Sham密度泛函理论框架下的理论基础;依据各自特点,将现已提出的双杂化泛函划分为三种类别。本文着重测评了以XYG3为代表的一类双杂化泛函的表现。最后,就双杂化泛函的未来发展方向,提出了一些设想与建议。 展开更多
关键词 密度泛函理论 双杂化泛函 杂化泛函 Kohn-Sham框架 绝热路径
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