Quantum Monte Carlo calculations on dissociative chemisorption of H2 + Al(110): Minimum barrier heights and their comparison to DFT values
Author:
Affiliation:
1. Leiden Institute of Chemistry, Gorlaeus Laboratories, Leiden University, P.O. Box 9502, 2300 RA Leiden, Netherlands
Funder
Nederlandse Organisatie voor Wetenschappelijk Onderzoek
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/5.0022919
Reference109 articles.
1. First-principles kinetic modeling in heterogeneous catalysis: an industrial perspective on best-practice, gaps and needs
2. Toward a Database of Chemically Accurate Barrier Heights for Reactions of Molecules with Metal Surfaces
3. Towards chemically accurate simulation of molecule–surface reactions
4. Degree of Rate Control: How Much the Energies of Intermediates and Transition States Control Rates
5. Degree of rate control approach to computational catalyst screening
Cited by 16 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献
1. Best-of-Both-Worlds Predictive Approach to Dissociative Chemisorption on Metals;The Journal of Physical Chemistry Letters;2024-01-03
2. Quantum Monte Carlo method modeling hydrogen production using methane at Ni(111): The adsorbed formyl to CO step;Advances in Quantum Chemistry;2024
3. Constructing Mixed Density Functionals for Describing Dissociative Chemisorption on Metal Surfaces: Basic Principles;The Journal of Physical Chemistry A;2023-12-05
4. Simulating Highly Activated Sticking of H2 on Al(110): Quantum versus Quasi-Classical Dynamics;The Journal of Physical Chemistry C;2023-03-14
5. Quantum Monte Carlo method for metal-film catalysis: Water addition to CO adsorbed on Pt/Al(111), efficient hydrogen production;Advances in Quantum Chemistry;2023
1.学者识别学者识别
2.学术分析学术分析
3.人才评估人才评估
"同舟云学术"是以全球学者为主线,采集、加工和组织学术论文而形成的新型学术文献查询和分析系统,可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容,当前同舟云学术共收录了国内外主流学术期刊6万余种,收集的期刊论文及会议论文总量共计约1.5亿篇,并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询!咨询电话:010-8811{复制后删除}0370
www.globalauthorid.com
TOP
Copyright © 2019-2024 北京同舟云网络信息技术有限公司 京公网安备11010802033243号 京ICP备18003416号-3